methyl(quinolin-2-ylmethyl)[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 552808
• 分子式: C17H18N2S
• 平均质量: 282.40322
• 单一同位素质量: 282.11906959
• SMILES: n1c2c(ccc1CN(C(c1sccc1)C)C)cccc2
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H18N2S/c1-13(17-8-5-11-20-17)19(2)12-15-10-9-14-6-3-4-7-16(14)18-15/h3-11,13H,12H2,1-2H3
• InChIKey: VEZGDDMGPINFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-2-ylmethyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl(quinolin-2-ylmethyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-(quinolin-2-ylmethyl)-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0091228
• LogD (pH = 7.4): 3.719459
• Log P: 4.207699
• 摩尔折射率: 83.9211 cm^3
• 极化性: 34.146942 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.31
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4