3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 586491
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H19N5O4/c1-10-4-3-5-11(8-10)15-19-13(26-21-15)9-22(2)14(23)7-6-12-16(24)20-17(25)18-12/h3-5,8,12H,6-7,9H2,1-2H3,(H2,18,20,24,25)
• InChIKey: HUDVQYRYZMIJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.633849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1224053
• LogD (pH = 7.4): 1.1199315
• Log P: 1.122437
• 摩尔折射率: 102.954 cm^3
• 极化性: 35.19553 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6