2-cyclopentyl-N-cyclopropyl-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 675483
• 分子式: C25H28N2OS
• 平均质量: 404.56762
• 单一同位素质量: 404.19223453
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)C2CC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)C1CC1)c1cccs1
• InChI: InChI=1S/C25H28N2OS/c1-17-8-9-19-15-20(25(26-22(19)13-17)23-7-4-12-29-23)16-27(21-10-11-21)24(28)14-18-5-2-3-6-18/h4,7-9,12-13,15,18,21H,2-3,5-6,10-11,14,16H2,1H3
• InChIKey: WYXVSRXVGOEIDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9449472
• LogD (pH = 7.4): 5.945924
• Log P: 5.945936
• 摩尔折射率: 117.876 cm^3
• 极化性: 48.394268 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.49
• LOG S: -6.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6