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

• ChemBase编号: 863048
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C(C)C)Cc1occc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)Cc1ccco1)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C28H30N2O4/c1-18(2)28(31)30(17-22-10-7-13-34-22)16-21-15-23-24(32-4)11-12-25(33-5)27(23)29-26(21)20-9-6-8-19(3)14-20/h6-15,18H,16-17H2,1-5H3
• InChIKey: LIGMKBAEMUWXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5582685
• LogD (pH = 7.4): 5.558584
• Log P: 5.558588
• 摩尔折射率: 131.7299 cm^3
• 极化性: 53.444057 Å^3
• 极化表面积: 64.8 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: 5.31
• LOG S: -4.3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5