{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine

• ChemBase编号: 703866
• 分子式: C23H22N2S
• 平均质量: 358.49918
• 单一同位素质量: 358.15036971
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCCc1ccccc1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNCCc1ccccc1
• InChI: InChI=1S/C23H22N2S/c1-17-7-5-10-19-15-20(16-24-13-12-18-8-3-2-4-9-18)23(25-22(17)19)21-11-6-14-26-21/h2-11,14-15,24H,12-13,16H2,1H3
• InChIKey: YJAJQMKAAMAGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• IUPAC传统名: {[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-phenylethyl)amine
• 别名: N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.806474
• LogD (pH = 7.4): 3.500937
• Log P: 6.0260286
• 摩尔折射率: 109.2902 cm^3
• 极化性: 45.08027 Å^3
• 极化表面积: 24.92 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: 1
• Log P: 5.68
• LOG S: -5.54
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 6