N-{[7-(4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 380160
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3ccc(cc3)OC)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O4S/c1-4-11-29(26,27)23-13-20-15(2)22-12-17-14-24(10-9-19(17)20)21(25)16-5-7-18(28-3)8-6-16/h5-8,12,23H,4,9-11,13-14H2,1-3H3
• InChIKey: ZOGLGINDJFILSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[7-(4-methoxybenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}propane-1-sulfonamide
• 别名: N-{[7-(4-methoxybenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0935091
• LogD (pH = 7.4): 1.2598697
• Log P: 1.2627997
• 摩尔折射率: 112.6644 cm^3
• 极化性: 43.625065 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.23
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3