N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,3-dimethylcyclohexan-1-amine

• ChemBase编号: 352337
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(noc1COC)CNC1CC(CCC1)(C)C
• Canonical SMILES: COCc1onc(n1)CNC1CCCC(C1)(C)C
• InChI: InChI=1S/C13H23N3O2/c1-13(2)6-4-5-10(7-13)14-8-11-15-12(9-17-3)18-16-11/h10,14H,4-9H2,1-3H3
• InChIKey: SRCUAQMCGITUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,3-dimethylcyclohexan-1-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,3-dimethylcyclohexan-1-amine
• 别名: (3,3-dimethylcyclohexyl){[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16621701
• LogD (pH = 7.4): 1.7901758
• Log P: 2.1320934
• 摩尔折射率: 70.3648 cm^3
• 极化性: 27.19218 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.5
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5