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

• ChemBase编号: 683063
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]cc1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-17(24-4)7-6-15(18(12)25-5)19-21-16(13(2)26-19)11-23(3)10-14-8-9-20-22-14/h6-9H,10-11H2,1-5H3,(H,20,22)
• InChIKey: NNJHEGFUBQPBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9759247
• LogD (pH = 7.4): 2.459081
• Log P: 2.4705453
• 摩尔折射率: 110.7846 cm^3
• 极化性: 38.601566 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 7