[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 552061
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(onc1C)C)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C14H21N3O2/c1-9(2)14-15-12(8-18-14)6-17(5)7-13-10(3)16-19-11(13)4/h8-9H,6-7H2,1-5H3
• InChIKey: QUEPXUJAVFVMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0710888
• LogD (pH = 7.4): 1.7057834
• Log P: 1.7245427
• 摩尔折射率: 74.2258 cm^3
• 极化性: 27.915848 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.36
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5