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

• ChemBase编号: 656547
• 分子式: C17H17N5O6
• 平均质量: 387.34678
• 单一同位素质量: 387.11788329
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(on1)c1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O6/c1-21-10(16(24)22(2)17(21)25)6-14(23)18-7-13-19-15(28-20-13)9-3-4-11-12(5-9)27-8-26-11/h3-5,10H,6-8H2,1-2H3,(H,18,23)
• InChIKey: VGSQSPKXNKWZOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.495263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27101606
• LogD (pH = 7.4): 0.2710129
• Log P: 0.2710161
• 摩尔折射率: 103.6956 cm^3
• 极化性: 36.01698 Å^3
• 极化表面积: 127.1 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: 8
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.22
• 极化表面积: 127.1 Å^2
• 可自由旋转的化学键: 5