N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide

• ChemBase编号: 420797
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)C1CCCCC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C28H34N2O3/c1-20-8-7-11-23(16-20)27-24(17-22-12-13-25(33-3)18-26(22)29-27)19-30(14-15-32-2)28(31)21-9-5-4-6-10-21/h7-8,11-13,16-18,21H,4-6,9-10,14-15,19H2,1-3H3
• InChIKey: WLZFFCSFQIOPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)cyclohexanecarboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.743254
• LogD (pH = 7.4): 5.7544003
• Log P: 5.7545443
• 摩尔折射率: 131.3075 cm^3
• 极化性: 53.67024 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.84
• LOG S: -5.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6