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

• ChemBase编号: 614700
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]cc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-23-17-8-6-5-7-15(17)18-20-16(13(2)24-18)12-22(3)11-14-9-10-19-21-14/h5-10H,4,11-12H2,1-3H3,(H,19,21)
• InChIKey: PQZNVZLPPUEEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(2-ethoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.979143
• LogD (pH = 7.4): 2.4602213
• Log P: 2.4716032
• 摩尔折射率: 104.0288 cm^3
• 极化性: 36.158543 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.96
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7