N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 544449
• 分子式: C25H25N3O5S
• 平均质量: 479.5481
• 单一同位素质量: 479.15149192
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc4c(OCO4)cc3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O5S/c1-17-22(13-27-34(30,31)15-18-5-3-2-4-6-18)21-9-10-28(14-20(21)12-26-17)25(29)19-7-8-23-24(11-19)33-16-32-23/h2-8,11-12,27H,9-10,13-16H2,1H3
• InChIKey: CYCRQRJKYCNYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[7-(2H-1,3-benzodioxole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[7-(1,3-benzodioxol-5-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7195427
• LogD (pH = 7.4): 1.8853791
• Log P: 1.8888472
• 摩尔折射率: 127.3081 cm^3
• 极化性: 49.48451 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.79
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5