N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide

• ChemBase编号: 503378
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C29H31N3O4/c1-20-8-10-21(11-9-20)29(33)32(19-23-7-6-16-36-23)18-22-17-24-25(34-2)12-13-26(35-3)27(24)30-28(22)31-14-4-5-15-31/h6-13,16-17H,4-5,14-15,18-19H2,1-3H3
• InChIKey: KASRRMCJFQMBEX-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)-4-methylbenzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2206306
• LogD (pH = 7.4): 5.244155
• Log P: 5.2444634
• 摩尔折射率: 140.7179 cm^3
• 极化性: 54.08057 Å^3
• 极化表面积: 68.04 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: 5
• 质子供体: 0
• Log P: 5.83
• LOG S: -7.5
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6