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

• ChemBase编号: 562113
• 分子式: C22H19ClN2OS
• 平均质量: 394.91706
• 单一同位素质量: 394.09066192
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCc1cccc(c1)Cl)c1cscc1
• InChI: InChI=1S/C22H19ClN2OS/c1-26-20-6-5-16-10-18(13-24-12-15-3-2-4-19(23)9-15)22(25-21(16)11-20)17-7-8-27-14-17/h2-11,14,24H,12-13H2,1H3
• InChIKey: VCCXXBBWVONUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3-chlorophenyl)methyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• 别名: (3-chlorobenzyl){[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5867493
• LogD (pH = 7.4): 3.969787
• Log P: 5.6736135
• 摩尔折射率: 110.9779 cm^3
• 极化性: 45.776115 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.19
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5