2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}acetamide

• ChemBase编号: 563520
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1ccc(c2nc(on2)C)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-10-19-15(20-26-10)12-6-4-11(5-7-12)9-18-14(23)8-13-16(24)22(3)17(25)21(13)2/h4-7,13H,8-9H2,1-3H3,(H,18,23)
• InChIKey: ASFAWUKZIILQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.143742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62553465
• LogD (pH = 7.4): 0.62553465
• Log P: 0.6255348
• 摩尔折射率: 103.1682 cm^3
• 极化性: 35.190586 Å^3
• 极化表面积: 108.64 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: 1
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5