1-(methoxymethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)cyclobutane-1-carboxamide

• ChemBase编号: 749795
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(NC(=O)C2(COC)CCC2)CC(=O)Nc2c1cccc2
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H20N2O3/c1-21-10-16(7-4-8-16)15(20)18-13-9-14(19)17-12-6-3-2-5-11(12)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: DBQVHAMUMNQUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.35317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2964145
• LogD (pH = 7.4): 1.2964141
• Log P: 1.2964146
• 摩尔折射率: 79.6758 cm^3
• 极化性: 30.39374 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: 1.3
• LOG S: -2.41
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4