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

• ChemBase编号: 609023
• 分子式: C26H26ClN3O2S
• 平均质量: 480.02154
• 单一同位素质量: 479.14342577
• SMILES: n1c(c(CN(C(=O)c2cc(Cl)ccc2)CCN(C)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)Cl)CCN(C)C)c1cccs1
• InChI: InChI=1S/C26H26ClN3O2S/c1-29(2)11-12-30(26(31)19-6-4-7-21(27)15-19)17-20-14-18-9-10-22(32-3)16-23(18)28-25(20)24-8-5-13-33-24/h4-10,13-16H,11-12,17H2,1-3H3
• InChIKey: JVDGSSHLSWJSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5737813
• LogD (pH = 7.4): 4.3301806
• Log P: 5.4286075
• 摩尔折射率: 134.4049 cm^3
• 极化性: 54.10749 Å^3
• 极化表面积: 45.67 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: 5.96
• LOG S: -5.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6