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编号: 334820
• 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/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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: N-({7-[(2E)-3-(3,5-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: 46.977097 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: -6.38
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5