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

• ChemBase编号: 790476
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1c(onc1CCOC)CNC1CC(CCC1)(C)C
• Canonical SMILES: COCCc1noc(n1)CNC1CCCC(C1)(C)C
• InChI: InChI=1S/C14H25N3O2/c1-14(2)7-4-5-11(9-14)15-10-13-16-12(17-19-13)6-8-18-3/h11,15H,4-10H2,1-3H3
• InChIKey: BSBUKOXPVVGJBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1837128
• LogD (pH = 7.4): 1.871487
• Log P: 2.3228736
• 摩尔折射率: 75.0642 cm^3
• 极化性: 28.9537 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.4
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6