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

• ChemBase编号: 749505
• 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)CC2CCCC2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C28H34N2O3/c1-20-7-6-10-23(15-20)28-24(17-22-11-12-25(33-3)18-26(22)29-28)19-30(13-14-32-2)27(31)16-21-8-4-5-9-21/h6-7,10-12,15,17-18,21H,4-5,8-9,13-14,16,19H2,1-3H3
• InChIKey: YCBQKZXFUGMLIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.487287
• LogD (pH = 7.4): 5.498433
• Log P: 5.498577
• 摩尔折射率: 131.2816 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: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.52
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7