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

• ChemBase编号: 314835
• 分子式: C21H20ClN3O3S2
• 平均质量: 461.9848
• 单一同位素质量: 461.0634612
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3cc(Cl)ccc3)CC2)cnc1C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C21H20ClN3O3S2/c1-14-19(12-24-30(27,28)20-6-3-9-29-20)18-7-8-25(13-16(18)11-23-14)21(26)15-4-2-5-17(22)10-15/h2-6,9-11,24H,7-8,12-13H2,1H3
• InChIKey: AKLLZHSGIBOWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(3-chlorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(3-chlorobenzoyl)-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): 2.8844986
• LogD (pH = 7.4): 3.03581
• Log P: 3.05396
• 摩尔折射率: 118.0243 cm^3
• 极化性: 45.734905 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4