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

• ChemBase编号: 699264
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)C(C)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C25H31N3O4/c1-17(2)25(29)28(16-19-8-7-13-32-19)15-18-14-20-21(30-3)9-10-22(31-4)23(20)26-24(18)27-11-5-6-12-27/h7-10,13-14,17H,5-6,11-12,15-16H2,1-4H3
• InChIKey: IZEMLOKTMFYOEK-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)-2-methylpropanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0965533
• LogD (pH = 7.4): 4.120081
• Log P: 4.12039
• 摩尔折射率: 124.2076 cm^3
• 极化性: 48.46196 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.07
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5