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

• ChemBase编号: 349457
• 分子式: C23H25N3O5S2
• 平均质量: 487.5917
• 单一同位素质量: 487.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c(c(OC)ccc3)OC)CC2)cnc1C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C23H25N3O5S2/c1-15-19(13-25-33(28,29)21-8-5-11-32-21)17-9-10-26(14-16(17)12-24-15)23(27)18-6-4-7-20(30-2)22(18)31-3/h4-8,11-12,25H,9-10,13-14H2,1-3H3
• InChIKey: KGAVPWQRWPKHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(2,3-dimethoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(2,3-dimethoxybenzoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9651114
• LogD (pH = 7.4): 2.116423
• Log P: 2.134573
• 摩尔折射率: 126.1459 cm^3
• 极化性: 48.910362 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.28
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4