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N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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ChemBase ID:
323121
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Molecular Formular:
C23H21F2N3O3S2
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Molecular Mass:
489.5579464
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Monoisotopic Mass:
489.09923999
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)/C=C/c3cc(c(cc3)F)F)CC2)cnc1C
Canonical SMILES:
O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)/C=C/c1ccc(c(c1)F)F
InChI:
InChI=1S/C23H21F2N3O3S2/c1-15-20(12-27-33(30,31)18-7-9-32-14-18)19-6-8-28(13-17(19)11-26-15)23(29)5-3-16-2-4-21(24)22(25)10-16/h2-5,7,9-11,14,27H,6,8,12-13H2,1H3/b5-3+
InChIKey:
KBLWJRHCFPQJKE-HWKANZROSA-N
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Cite this record
CBID:323121 http://www.chembase.cn/molecule-323121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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IUPAC Traditional name
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N-({7-[(2E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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Synonyms
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N-({7-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenesulfonamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.54272
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.9052823
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LogD (pH = 7.4)
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3.0691783
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Log P
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3.074581
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Molar Refractivity
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124.2381 cm3
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Polarizability
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46.96673 Å3
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Polar Surface Area
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79.37 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.38
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LOG S
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-6.36
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Polar Surface Area
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79.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent