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

• ChemBase编号: 345735
• 分子式: C23H22FN3O3S2
• 平均质量: 471.5674832
• 单一同位素质量: 471.1086618
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)/C=C/c3c(F)cccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)/C=C/c1ccccc1F
• InChI: InChI=1S/C23H22FN3O3S2/c1-16-20(14-26-32(29,30)23-7-4-12-31-23)19-10-11-27(15-18(19)13-25-16)22(28)9-8-17-5-2-3-6-21(17)24/h2-9,12-13,26H,10-11,14-15H2,1H3/b9-8+
• InChIKey: IRLXBZXQKBHTFQ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)-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): 2.9284122
• LogD (pH = 7.4): 3.0797248
• Log P: 3.0978749
• 摩尔折射率: 123.1816 cm^3
• 极化性: 47.24268 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: 3.31
• LOG S: -5.94
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5