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

• ChemBase编号: 728431
• 分子式: C31H35N3O5
• 平均质量: 529.6267
• 单一同位素质量: 529.25767124
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)CCc1ccc(cc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCc1ccc(cc1)C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C31H35N3O5/c1-22-6-8-23(9-7-22)10-13-29(35)34(21-25-5-4-16-39-25)20-24-19-26-27(36-2)11-12-28(37-3)30(26)32-31(24)33-14-17-38-18-15-33/h4-9,11-12,16,19H,10,13-15,17-18,20-21H2,1-3H3
• InChIKey: VAEBMNMNPQMBKJ-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)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(4-methylphenyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.023366
• LogD (pH = 7.4): 5.0446215
• Log P: 5.0448995
• 摩尔折射率: 150.9038 cm^3
• 极化性: 58.67218 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.54
• LOG S: -6.16
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8