N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methoxybenzamide

• ChemBase编号: 626230
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCOCC1)OC)Cc1ccco1
• InChI: InChI=1S/C29H31N3O6/c1-34-22-8-6-20(7-9-22)29(33)32(19-23-5-4-14-38-23)18-21-17-24-25(35-2)10-11-26(36-3)27(24)30-28(21)31-12-15-37-16-13-31/h4-11,14,17H,12-13,15-16,18-19H2,1-3H3
• InChIKey: LHGIDYSJEZNBPA-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)-4-methoxybenzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methoxybenzamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methoxybenzamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.9275427
• LogD (pH = 7.4): 3.9487948
• Log P: 3.9490728
• 摩尔折射率: 143.6734 cm^3
• 极化性: 55.52818 Å^3
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0

Provided by Chembridge

• Log P: 4.57
• LOG S: -4.37
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0