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

• ChemBase编号: 832116
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C1CCCCC1)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C30H36N2O4/c1-19-10-8-9-13-23(19)27-21(18-32(22-14-15-22)30(33)20-11-6-5-7-12-20)16-24-25(31-27)17-26(34-2)29(36-4)28(24)35-3/h8-10,13,16-17,20,22H,5-7,11-12,14-15,18H2,1-4H3
• InChIKey: FJNWBARJUIKIGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.8978014
• LogD (pH = 7.4): 5.951018
• Log P: 5.9517417
• 摩尔折射率: 140.4016 cm^3
• 极化性: 57.25134 Å^3
• 极化表面积: 60.89 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: 5.38
• LOG S: -5.25
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5