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N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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ChemBase ID:
320833
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Molecular Formular:
C22H20F3N3O3S2
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Molecular Mass:
495.5377096
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Monoisotopic Mass:
495.08981818
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3c(c(ccc3F)F)F)CC2)cnc1C
Canonical SMILES:
O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccsc1)C)Cc1c(F)ccc(c1F)F
InChI:
InChI=1S/C22H20F3N3O3S2/c1-13-18(10-27-33(30,31)15-5-7-32-12-15)16-4-6-28(11-14(16)9-26-13)21(29)8-17-19(23)2-3-20(24)22(17)25/h2-3,5,7,9,12,27H,4,6,8,10-11H2,1H3
InChIKey:
ZQEIRFOFJOXUCQ-UHFFFAOYSA-N
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Cite this record
CBID:320833 http://www.chembase.cn/molecule-320833.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-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-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
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Synonyms
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N-({3-methyl-7-[(2,3,6-trifluorophenyl)acetyl]-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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2.5228693
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LogD (pH = 7.4)
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2.6867876
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Log P
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2.6921906
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Molar Refractivity
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118.7602 cm3
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Polarizability
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45.09867 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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4.15
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LOG S
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-5.61
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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