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

• ChemBase编号: 346192
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C(CC)C)CC2)cnc1C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-4-13(2)19(23)22-8-7-16-15(12-22)10-20-14(3)17(16)11-21-27(24,25)18-6-5-9-26-18/h5-6,9-10,13,21H,4,7-8,11-12H2,1-3H3
• InChIKey: KBFKTYRELHZITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-methylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(2-methylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[3-methyl-7-(2-methylbutanoyl)-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): 2.1143463
• LogD (pH = 7.4): 2.2656813
• Log P: 2.2838318
• 摩尔折射率: 106.3514 cm^3
• 极化性: 41.82847 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: 1.42
• LOG S: -3.69
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4