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

• ChemBase编号: 322702
• 分子式: C20H27N3O3S2
• 平均质量: 421.57668
• 单一同位素质量: 421.14938374
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C(CC)CC)CC2)cnc1C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CC
• InChI: InChI=1S/C20H27N3O3S2/c1-4-15(5-2)20(24)23-9-8-17-16(13-23)11-21-14(3)18(17)12-22-28(25,26)19-7-6-10-27-19/h6-7,10-11,15,22H,4-5,8-9,12-13H2,1-3H3
• InChIKey: TYCYKNKKOYTGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(2-ethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(2-ethylbutanoyl)-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): 2.5589147
• LogD (pH = 7.4): 2.71025
• Log P: 2.7284005
• 摩尔折射率: 110.9524 cm^3
• 极化性: 43.662895 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.19
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4