(4-methoxy-4-methylpentan-2-yl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 581344
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(noc1CNC(CC(OC)(C)C)C)c1c(C)cccc1
• Canonical SMILES: COC(CC(NCc1onc(n1)c1ccccc1C)C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12-8-6-7-9-14(12)16-19-15(22-20-16)11-18-13(2)10-17(3,4)21-5/h6-9,13,18H,10-11H2,1-5H3
• InChIKey: WRQAEBXWQKDFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-4-methylpentan-2-yl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: (4-methoxy-4-methylpentan-2-yl)({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (3-methoxy-1,3-dimethylbutyl){[3-(2-methylphenyl)-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): 1.1084703
• LogD (pH = 7.4): 2.8027246
• Log P: 3.269113
• 摩尔折射率: 99.0861 cm^3
• 极化性: 34.428394 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.56
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7