3,3-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexan-1-amine

• ChemBase编号: 732265
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(noc1CNC1CC(CCC1)(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC1CCCC(C1)(C)C
• InChI: InChI=1S/C13H23N3OS/c1-13(2)6-4-5-10(7-13)14-8-12-15-11(9-18-3)16-17-12/h10,14H,4-9H2,1-3H3
• InChIKey: WFRYEPQFBDGMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7969445
• LogD (pH = 7.4): 2.4775205
• Log P: 2.913388
• 摩尔折射率: 76.3916 cm^3
• 极化性: 29.551374 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.41
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5