N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 479472
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(=O)N(CC(=O)N(Cc2c3c(nccc3)ccc2)C)CCO1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CN1CCOC1=O
• InChI: InChI=1S/C16H17N3O3/c1-18(15(20)11-19-8-9-22-16(19)21)10-12-4-2-6-14-13(12)5-3-7-17-14/h2-7H,8-11H2,1H3
• InChIKey: SJMKJOSLEPSJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.375078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84726554
• LogD (pH = 7.4): 0.8651177
• Log P: 0.8653506
• 摩尔折射率: 80.148 cm^3
• 极化性: 32.208126 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4