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

• ChemBase编号: 479196
• 分子式: C23H21F2N3O3S2
• 平均质量: 489.5579464
• 单一同位素质量: 489.09923999
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)/C=C/c3c(cc(cc3)F)F)CC2)cnc1C
• Canonical SMILES: Fc1ccc(c(c1)F)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C23H21F2N3O3S2/c1-15-20(13-27-33(30,31)23-3-2-10-32-23)19-8-9-28(14-17(19)12-26-15)22(29)7-5-16-4-6-18(24)11-21(16)25/h2-7,10-12,27H,8-9,13-14H2,1H3/b7-5+
• InChIKey: WVXJTWCDWMTXPS-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0711143
• LogD (pH = 7.4): 3.222427
• Log P: 3.240577
• 摩尔折射率: 123.398 cm^3
• 极化性: 46.978233 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5