methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 406335
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-6-5-7-15(10-12)18-19-17(14(3)23-18)11-21(4)13(2)16-8-9-22-20-16/h5-10,13H,11H2,1-4H3
• InChIKey: ZLLIBZYBBAPLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8893418
• LogD (pH = 7.4): 3.4023166
• Log P: 3.4150136
• 摩尔折射率: 100.1067 cm^3
• 极化性: 34.573616 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: 2.53
• LOG S: -2.84
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5