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

• ChemBase编号: 757474
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(onc1C)C)CN(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C18H22N4O/c1-13-6-5-7-17(8-13)22-11-16(9-19-22)10-21(4)12-18-14(2)20-23-15(18)3/h5-9,11H,10,12H2,1-4H3
• InChIKey: CXVCTBDZMXFHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[1-(3-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4340663
• LogD (pH = 7.4): 2.79113
• Log P: 2.9338324
• 摩尔折射率: 93.7994 cm^3
• 极化性: 35.320625 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.01
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5