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

• ChemBase编号: 426618
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(ncc(c1)CN(C(c1nocc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C17H20N4O2/c1-13(15-8-9-23-19-15)20(2)11-14-10-18-21(12-14)16-6-4-5-7-17(16)22-3/h4-10,12-13H,11H2,1-3H3
• InChIKey: GXGRYCQCORYYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl){[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7087075
• LogD (pH = 7.4): 2.5479698
• Log P: 2.5820444
• 摩尔折射率: 89.4519 cm^3
• 极化性: 34.387676 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.44
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6