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

• ChemBase编号: 684620
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1(nc(c(o1)C)CN(CCc1cn(nc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C18H21ClN4O/c1-13-17(12-22(2)9-8-14-10-20-23(3)11-14)21-18(24-13)15-6-4-5-7-16(15)19/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: ZVPYRAGOELMVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88242626
• LogD (pH = 7.4): 2.6238241
• Log P: 3.2073765
• 摩尔折射率: 118.115 cm^3
• 极化性: 37.204666 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.11
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6