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

• ChemBase编号: 618440
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)C(c3ccccc3)C)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C26H29N3O3S/c1-19(22-11-7-4-8-12-22)26(30)29-14-13-24-23(17-29)15-27-20(2)25(24)16-28-33(31,32)18-21-9-5-3-6-10-21/h3-12,15,19,28H,13-14,16-18H2,1-2H3
• InChIKey: JBNSXXVIHRPWJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6194375
• LogD (pH = 7.4): 2.7852967
• Log P: 2.7887654
• 摩尔折射率: 130.1671 cm^3
• 极化性: 50.888058 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: 3.99
• LOG S: -5.49
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6