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N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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ChemBase ID:
320150
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Molecular Formular:
C22H21F2N3O3S2
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Molecular Mass:
477.5472464
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Monoisotopic Mass:
477.09923999
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3cc(c(cc3)F)F)CC2)cnc1C
Canonical SMILES:
O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C22H21F2N3O3S2/c1-14-19(11-26-32(29,30)17-5-7-31-13-17)18-4-6-27(12-16(18)10-25-14)22(28)9-15-2-3-20(23)21(24)8-15/h2-3,5,7-8,10,13,26H,4,6,9,11-12H2,1H3
InChIKey:
NWJJAUOJMPILKW-UHFFFAOYSA-N
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Cite this record
CBID:320150 http://www.chembase.cn/molecule-320150.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[2-(3,4-difluorophenyl)acetyl]-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-[2-(3,4-difluorophenyl)acetyl]-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-[(3,4-difluorophenyl)acetyl]-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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2.3801675
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LogD (pH = 7.4)
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2.5440857
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Log P
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2.5494888
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Molar Refractivity
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118.5438 cm3
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Polarizability
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45.320953 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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4.0
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LOG S
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-5.46
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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