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

• ChemBase编号: 735657
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(n1C)cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C29H28N4O2/c1-20-25(18-31-28(34)13-12-21-8-4-3-5-9-21)24-14-15-33(19-23(24)17-30-20)29(35)27-16-22-10-6-7-11-26(22)32(27)2/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,31,34)/b13-12+
• InChIKey: LIYJVKYKAPIDCF-OUKQBFOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3249893
• LogD (pH = 7.4): 3.493111
• Log P: 3.4957838
• 摩尔折射率: 139.4807 cm^3
• 极化性: 53.407276 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -7.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5