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

• ChemBase编号: 396165
• 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)c1c(OC)cccc1)Cc1occc1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCOCC1)OC)Cc1ccco1
• InChI: InChI=1S/C29H31N3O6/c1-34-24-9-5-4-8-22(24)29(33)32(19-21-7-6-14-38-21)18-20-17-23-25(35-2)10-11-26(36-3)27(23)30-28(20)31-12-15-37-16-13-31/h4-11,14,17H,12-13,15-16,18-19H2,1-3H3
• InChIKey: BKYMPDKQZRPDCG-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-methoxybenzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methoxybenzamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methoxybenzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• 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: 55.530865 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.48
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 6