N,4-dimethyl-N-(1,2-oxazol-5-ylmethyl)-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 498643
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2oncc2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C16H18N4O3/c1-11-3-4-12(9-14(11)20-8-7-17-16(20)22)15(21)19(2)10-13-5-6-18-23-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,22)
• InChIKey: MJXXSWDHUWAHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-(1,2-oxazol-5-ylmethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-(1,2-oxazol-5-ylmethyl)-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(5-isoxazolylmethyl)-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6140609
• LogD (pH = 7.4): 0.6140613
• Log P: 0.6140613
• 摩尔折射率: 85.4864 cm^3
• 极化性: 31.370806 Å^3
• 极化表面积: 78.68 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: 1
• Log P: -1.1
• LOG S: -1.86
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4