N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 683371
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-4-21(16-11-12-25-20(2,3)13-16)19(24)14-22-17-8-6-5-7-15(17)9-10-18(22)23/h5-10,16H,4,11-14H2,1-3H3
• InChIKey: QKFROVWBKKHYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.239839
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.594747
• LogD (pH = 7.4): 1.594747
• Log P: 1.594747
• 摩尔折射率: 98.3764 cm^3
• 极化性: 37.57901 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4