2-(2,4-dichlorophenoxy)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

• ChemBase编号: 392267
• 分子式: C17H14Cl2N2O3
• 平均质量: 365.21066
• 单一同位素质量: 364.03814768
• SMILES: C1(CC(=O)Nc2c1cccc2)NC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H14Cl2N2O3/c18-10-5-6-15(12(19)7-10)24-9-17(23)21-14-8-16(22)20-13-4-2-1-3-11(13)14/h1-7,14H,8-9H2,(H,20,22)(H,21,23)
• InChIKey: SSKRTXJNLLJAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.507656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8786726
• LogD (pH = 7.4): 2.878643
• Log P: 2.878673
• 摩尔折射率: 92.2204 cm^3
• 极化性: 35.30631 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.13
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4