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

• ChemBase编号: 547839
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: n1c(noc1C)CN(C(=O)C1CC=CCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)C1CCC=CC1
• InChI: InChI=1S/C12H17N3O2/c1-9-13-11(14-17-9)8-15(2)12(16)10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3
• InChIKey: BWWMECSKTHEFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-methyl-N-[(5-methyl-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): 1.394556
• LogD (pH = 7.4): 1.3945564
• Log P: 1.3945564
• 摩尔折射率: 65.7582 cm^3
• 极化性: 24.04662 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3