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

• ChemBase编号: 679911
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c2c(CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1cc2c([nH]1)cccc2)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N4O4/c1-18-23(15-31-29(35)25-13-20-4-2-3-5-24(20)32-25)22-10-11-33(16-21(22)14-30-18)28(34)9-7-19-6-8-26-27(12-19)37-17-36-26/h2-6,8,12-14,32H,7,9-11,15-17H2,1H3,(H,31,35)
• InChIKey: CXKKPHZXIUOJMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6439993
• LogD (pH = 7.4): 2.8121402
• Log P: 2.8148177
• 摩尔折射率: 139.2576 cm^3
• 极化性: 54.246162 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 2.52
• LOG S: -6.48
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6