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

• ChemBase编号: 848186
• 分子式: C26H33N3O2S
• 平均质量: 451.62412
• 单一同位素质量: 451.22934831
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)CCN(C)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CC1CCCC1)CCN(C)C)c1cccs1
• InChI: InChI=1S/C26H33N3O2S/c1-28(2)12-13-29(25(30)15-19-7-4-5-8-19)18-21-16-20-10-11-22(31-3)17-23(20)27-26(21)24-9-6-14-32-24/h6,9-11,14,16-17,19H,4-5,7-8,12-13,15,18H2,1-3H3
• InChIKey: CQYSYBBDUGDXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(2-thienyl)-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): 1.9727156
• LogD (pH = 7.4): 3.729045
• Log P: 4.827924
• 摩尔折射率: 130.1059 cm^3
• 极化性: 53.21887 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.64
• LOG S: -4.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7