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

• ChemBase编号: 439733
• 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)COc3ccccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H27N3O4S/c1-3-11-29(26,27)23-13-20-16(2)22-12-17-14-24(10-9-19(17)20)21(25)15-28-18-7-5-4-6-8-18/h4-8,12,23H,3,9-11,13-15H2,1-2H3
• InChIKey: RUAGWDAURIWSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.53987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9138882
• LogD (pH = 7.4): 1.0802697
• Log P: 1.0832002
• 摩尔折射率: 111.4928 cm^3
• 极化性: 43.840183 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.74
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5