N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-methoxybenzamide

• ChemBase编号: 525056
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1cc(OC)ccc1)Cc1occc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCCC1)OC)Cc1ccco1
• InChI: InChI=1S/C29H31N3O5/c1-34-22-9-6-8-20(16-22)29(33)32(19-23-10-7-15-37-23)18-21-17-24-25(35-2)11-12-26(36-3)27(24)30-28(21)31-13-4-5-14-31/h6-12,15-17H,4-5,13-14,18-19H2,1-3H3
• InChIKey: KUFMSMSHKHQXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-methoxybenzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-methoxybenzamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-methoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.549538
• LogD (pH = 7.4): 4.5730624
• Log P: 4.573371
• 摩尔折射率: 142.1399 cm^3
• 极化性: 54.831173 Å^3
• 极化表面积: 77.27 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: 6
• 质子供体: 0
• Log P: 5.55
• LOG S: -6.72
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6