N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 831572
• 分子式: C32H34N4O5
• 平均质量: 554.63616
• 单一同位素质量: 554.25292021
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1cc2c(c([nH]c2cc1)C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)c(C)c([nH]3)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C32H34N4O5/c1-20-21(2)33-27-8-7-22(16-25(20)27)32(37)36(19-24-6-5-13-41-24)18-23-17-26-28(38-3)9-10-29(39-4)30(26)34-31(23)35-11-14-40-15-12-35/h5-10,13,16-17,33H,11-12,14-15,18-19H2,1-4H3
• InChIKey: GAUPDIRXSWRGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.121109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.896959
• LogD (pH = 7.4): 4.918211
• Log P: 4.918489
• 摩尔折射率: 158.4876 cm^3
• 极化性: 61.738224 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.59
• LOG S: -6.88
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 6