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

• ChemBase编号: 595025
• 分子式: C30H26N4O3
• 平均质量: 490.55244
• 单一同位素质量: 490.20049071
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2c(c(CNC(=O)c3[nH]c4c(c3)cccc4)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cc3c([nH]1)cccc3)CCN(C2)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C30H26N4O3/c1-19-25(17-32-29(35)27-15-22-5-2-3-6-26(22)33-27)24-12-13-34(18-23(24)16-31-19)30(36)21-10-8-20(9-11-21)28-7-4-14-37-28/h2-11,14-16,33H,12-13,17-18H2,1H3,(H,32,35)
• InChIKey: MDQCAQNECSJAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(furan-2-yl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({7-[4-(furan-2-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({7-[4-(2-furyl)benzoyl]-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: 12.363472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3035283
• LogD (pH = 7.4): 3.471645
• Log P: 3.4743223
• 摩尔折射率: 142.3654 cm^3
• 极化性: 55.72407 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 4.57
• LOG S: -8.04
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5