N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 689617
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(no2)c2ccccc2)C)CCO1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O4/c1-18(15(20)11-19-7-8-22-16(19)21)10-13-9-14(17-23-13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: LSTNGKCTKAAVMI-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-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.353893
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0253178
• LogD (pH = 7.4): 1.0253181
• Log P: 1.0253181
• 摩尔折射率: 82.3104 cm^3
• 极化性: 32.55129 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5