{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 542179
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1n(ccn1)C)C)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1nccn1C)C)c1cccs1
• InChI: InChI=1S/C21H22N4OS/c1-24(14-20-22-8-9-25(20)2)13-16-11-15-6-7-17(26-3)12-18(15)23-21(16)19-5-4-10-27-19/h4-12H,13-14H2,1-3H3
• InChIKey: RBMWFTCNHFCIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[7-methoxy-2-(2-thienyl)-3-quinolinyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0957506
• LogD (pH = 7.4): 3.4400387
• Log P: 3.6276953
• 摩尔折射率: 108.4304 cm^3
• 极化性: 44.334713 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6