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

• ChemBase编号: 849593
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C28H26N4O4/c1-17-22(14-30-27(33)19-7-8-25-26(12-19)36-16-35-25)21-9-10-32(15-20(21)13-29-17)28(34)24-11-18-5-3-4-6-23(18)31(24)2/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,30,33)
• InChIKey: PXOSGSYICLVVPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.442966
• LogD (pH = 7.4): 2.6110868
• Log P: 2.6137598
• 摩尔折射率: 135.5019 cm^3
• 极化性: 52.10687 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.49
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4