N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 358508
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1NC(=O)NC(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H23N5O4/c1-4-20(8-11-17-13(24-19-11)7-9(2)3)14(22)10-5-6-12(21)18-15(23)16-10/h9-10H,4-8H2,1-3H3,(H2,16,18,21,23)
• InChIKey: FRXDUFUYCFOQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.170298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5062136
• LogD (pH = 7.4): 0.5061414
• Log P: 0.5062145
• 摩尔折射率: 85.6512 cm^3
• 极化性: 32.35961 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: 0.26
• LOG S: -3.19
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6