N'-cycloheptyl-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}butanediamide

• ChemBase编号: 711316
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1c(onc1COC)CN(C(=O)CCC(=O)NC1CCCCCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCC(=O)NC1CCCCCC1)CC
• InChI: InChI=1S/C18H30N4O4/c1-3-22(12-17-20-15(13-25-2)21-26-17)18(24)11-10-16(23)19-14-8-6-4-5-7-9-14/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: UEZYEUFHGWTOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}butanediamide
• IUPAC传统名: N'-cycloheptyl-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}succinamide
• 别名: N'-cycloheptyl-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.052376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1929452
• LogD (pH = 7.4): 1.1929454
• Log P: 1.1929454
• 摩尔折射率: 97.8688 cm^3
• 极化性: 37.356796 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.66
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9