1-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 749606
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(scc(c1)CN(Cc1c2c(nccc2)c(cc1)OC)C)C(=O)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H20N2O2S/c1-13(22)18-9-14(12-24-18)10-21(2)11-15-6-7-17(23-3)19-16(15)5-4-8-20-19/h4-9,12H,10-11H2,1-3H3
• InChIKey: VKGSIIVLSMGGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1906554
• LogD (pH = 7.4): 2.7959692
• Log P: 3.109628
• 摩尔折射率: 96.8905 cm^3
• 极化性: 38.51335 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: 2.5
• LOG S: -2.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6