N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)-N-(oxolan-3-ylmethyl)acetamide

• ChemBase编号: 730317
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(CC1COCC1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)ccc2c1cccc2)CC1CCOC1
• InChI: InChI=1S/C17H20N2O3/c1-18(10-13-8-9-22-12-13)17(21)11-19-15-5-3-2-4-14(15)6-7-16(19)20/h2-7,13H,8-12H2,1H3
• InChIKey: JQVAKKCHFZNIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)-N-(oxolan-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-N-(oxolan-3-ylmethyl)-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-methyl-2-(2-oxoquinolin-1(2H)-yl)-N-(tetrahydrofuran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.302525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5983761
• LogD (pH = 7.4): 0.59837615
• Log P: 0.59837615
• 摩尔折射率: 84.689 cm^3
• 极化性: 32.060425 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: 0.72
• LOG S: -2.01
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4