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

• ChemBase编号: 634913
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(oc(n1)CNC(CC(OC)(C)C)C)c1ccccc1
• Canonical SMILES: COC(CC(NCc1nnc(o1)c1ccccc1)C)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-12(10-16(2,3)20-4)17-11-14-18-19-15(21-14)13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3
• InChIKey: MLSVASDFWBFBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-4-methylpentan-2-yl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: (4-methoxy-4-methylpentan-2-yl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (3-methoxy-1,3-dimethylbutyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4776998
• LogD (pH = 7.4): 1.2239764
• Log P: 1.737682
• 摩尔折射率: 94.0449 cm^3
• 极化性: 32.66522 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: 1.28
• LOG S: -1.39
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 7