2-(5-acetylthiophen-3-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 382921
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(scc(c1)CC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)C(=O)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C20H20N2O3S/c1-13(23)18-9-14(12-26-18)10-19(24)22(2)11-15-6-7-17(25-3)20-16(15)5-4-8-21-20/h4-9,12H,10-11H2,1-3H3
• InChIKey: KRLXJYXGKSXCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4459536
• LogD (pH = 7.4): 2.4463835
• Log P: 2.446389
• 摩尔折射率: 101.271 cm^3
• 极化性: 40.026207 Å^3
• 极化表面积: 59.5 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: 1.43
• LOG S: -3.11
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6