N-({7-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 334820
• Molecular Formular: C23H21F2N3O3S2
• Molecular Mass: 489.5579464
• Monoisotopic Mass: 489.09923999
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)/C=C/c3cc(cc(c3)F)F)CC2)cnc1C
• Canonical SMILES: Fc1cc(/C=C/C(=O)N2CCc3c(C2)cnc(c3CNS(=O)(=O)c2cccs2)C)cc(c1)F
• InChI: InChI=1S/C23H21F2N3O3S2/c1-15-21(13-27-33(30,31)23-3-2-8-32-23)20-6-7-28(14-17(20)12-26-15)22(29)5-4-16-9-18(24)11-19(25)10-16/h2-5,8-12,27H,6-7,13-14H2,1H3/b5-4+
• InChIKey: HFYIZLNHCUIIDB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({7-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({7-[(2E)-3-(3,5-difluorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7849865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0711143
• LogD (pH = 7.4): 3.222427
• Log P: 3.240577
• Molar Refractivity: 123.398 cm^3
• Polarizability: 46.977097 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -6.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5