methyl 4-{[methyl(quinolin-5-ylmethyl)amino]methyl}thiophene-2-carboxylate

• ChemBase编号: 412792
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(scc(c1)CN(Cc1c2c(nccc2)ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H18N2O2S/c1-20(10-13-9-17(23-12-13)18(21)22-2)11-14-5-3-7-16-15(14)6-4-8-19-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: QTCFKIMMQUTXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl(quinolin-5-ylmethyl)amino]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[methyl(quinolin-5-ylmethyl)amino]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[methyl(5-quinolinylmethyl)amino]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.273621
• LogD (pH = 7.4): 3.035611
• Log P: 3.7131288
• 摩尔折射率: 92.0498 cm^3
• 极化性: 36.679012 Å^3
• 极化表面积: 42.43 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: 3.29
• LOG S: -3.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6