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

• ChemBase编号: 344755
• 分子式: C19H22N2S
• 平均质量: 310.45638
• 单一同位素质量: 310.15036971
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCC(C)C)c1sccc1
• Canonical SMILES: CC(CNCc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C19H22N2S/c1-13(2)11-20-12-16-10-15-7-4-6-14(3)18(15)21-19(16)17-8-5-9-22-17/h4-10,13,20H,11-12H2,1-3H3
• InChIKey: ZCHORXDQPKTEGN-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-methylpropyl)amine
• IUPAC传统名: {[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}(2-methylpropyl)amine
• 别名: 2-methyl-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0299406
• LogD (pH = 7.4): 2.58878
• Log P: 5.2571974
• 摩尔折射率: 93.6668 cm^3
• 极化性: 39.20837 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.04
• LOG S: -4.6
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4