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

• ChemBase编号: 432466
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CC=CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCC=CC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-19(16(20)13-8-6-5-7-9-13)11-14-17-15(21-18-14)10-12(2)3/h5-6,12-13H,4,7-11H2,1-3H3
• InChIKey: MZTZGUQMEQBKNN-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}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1214797
• LogD (pH = 7.4): 3.1214802
• Log P: 3.1214802
• 摩尔折射率: 84.2833 cm^3
• 极化性: 31.385855 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.14
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6