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

• ChemBase编号: 395276
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(no2)c2cnccc2)C)CCO1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CN1CCOC1=O
• InChI: InChI=1S/C15H16N4O4/c1-18(14(20)10-19-5-6-22-15(19)21)9-12-7-13(17-23-12)11-3-2-4-16-8-11/h2-4,7-8H,5-6,9-10H2,1H3
• InChIKey: ZUIIGLADPBAEKR-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-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.353893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20836878
• LogD (pH = 7.4): -0.19256048
• Log P: -0.19235428
• 摩尔折射率: 80.1535 cm^3
• 极化性: 31.687443 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.96
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5