{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 847294
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C17H19ClN4O/c1-12-16(11-21(2)9-13-8-19-22(3)10-13)20-17(23-12)14-5-4-6-15(18)7-14/h4-8,10H,9,11H2,1-3H3
• InChIKey: NTYYWAHUWLIHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(1-methyl-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): 1.7497241
• LogD (pH = 7.4): 2.849074
• Log P: 2.9187152
• 摩尔折射率: 113.36 cm^3
• 极化性: 35.420918 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: 3.19
• LOG S: -3.33
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5