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

• ChemBase编号: 325590
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)C(c4ccccc4)OC)c(nc3)C)CC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C29H30N4O3/c1-18-9-10-25-21(13-18)14-26(32-25)29(35)33-12-11-23-22(17-33)15-30-19(2)24(23)16-31-28(34)27(36-3)20-7-5-4-6-8-20/h4-10,13-15,27,32H,11-12,16-17H2,1-3H3,(H,31,34)
• InChIKey: KXFXCRUSNHUXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0175958
• LogD (pH = 7.4): 3.1857293
• Log P: 3.188405
• 摩尔折射率: 140.0203 cm^3
• 极化性: 54.241684 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.4
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5