(4-methoxy-4-methylpentan-2-yl)({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 715606
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1(ncnc1)c1ccc(CNC(CC(OC)(C)C)C)cc1
• Canonical SMILES: COC(CC(NCc1ccc(cc1)n1ncnc1)C)(C)C
• InChI: InChI=1S/C16H24N4O/c1-13(9-16(2,3)21-4)18-10-14-5-7-15(8-6-14)20-12-17-11-19-20/h5-8,11-13,18H,9-10H2,1-4H3
• InChIKey: JBTPFVAHHFJGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-4-methylpentan-2-yl)({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: (4-methoxy-4-methylpentan-2-yl)({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: (3-methoxy-1,3-dimethylbutyl)[4-(1H-1,2,4-triazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1513895
• LogD (pH = 7.4): -0.32275015
• Log P: 2.0576046
• 摩尔折射率: 86.2265 cm^3
• 极化性: 33.478237 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.37
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7