N-cyclopropyl-2-ethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}butanamide

• ChemBase编号: 321558
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: n1c(c(CN(C(=O)C(CC)CC)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cc2c(nc1c1ccccc1C)cc(c(c2OC)OC)OC)CC
• InChI: InChI=1S/C29H36N2O4/c1-7-19(8-2)29(32)31(21-13-14-21)17-20-15-23-24(16-25(33-4)28(35-6)27(23)34-5)30-26(20)22-12-10-9-11-18(22)3/h9-12,15-16,19,21H,7-8,13-14,17H2,1-6H3
• InChIKey: CDNCZMVHIUGKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}butanamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}butanamide
• 别名: N-cyclopropyl-2-ethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9169593
• LogD (pH = 7.4): 5.970175
• Log P: 5.9708986
• 摩尔折射率: 137.6028 cm^3
• 极化性: 56.143063 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.24
• LOG S: -5.25
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5