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

• ChemBase编号: 702096
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1NC(=O)NC1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H15N5O4/c1-20(12(21)7-10-13(22)17-15(23)16-10)8-11-18-19-14(24-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,16,17,22,23)
• InChIKey: ZJXWLGWFEZFFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.619359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0790417
• LogD (pH = 7.4): -1.0815921
• Log P: -1.079009
• 摩尔折射率: 93.1578 cm^3
• 极化性: 31.616152 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -1.79
• LOG S: -1.38
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5