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

• ChemBase编号: 660718
• 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(Cc1c(n(nc1)C)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O/c1-12-14(9-20-23(12)4)10-22(3)11-17-13(2)24-18(21-17)15-7-5-6-8-16(15)19/h5-9H,10-11H2,1-4H3
• InChIKey: YKCREFPJBVRKGP-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}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-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): 1.8600742
• LogD (pH = 7.4): 3.033097
• Log P: 3.1182766
• 摩尔折射率: 118.5097 cm^3
• 极化性: 37.20065 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: 3.03
• LOG S: -3.29
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5