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

• ChemBase编号: 459430
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-5-22(16-10-11-26-21(3,4)13-16)20(25)14-23-15(2)12-19(24)17-8-6-7-9-18(17)23/h6-9,12,16H,5,10-11,13-14H2,1-4H3
• InChIKey: KRVYYIRCIWZJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.974886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1214724
• LogD (pH = 7.4): 2.1214736
• Log P: 2.1214736
• 摩尔折射率: 105.0539 cm^3
• 极化性: 39.339546 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: 2.73
• LOG S: -4.13
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4