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

• ChemBase编号: 767016
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]cc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C17H19FN4O2/c1-11-16(10-22(2)9-12-6-7-19-21-12)20-17(24-11)14-5-4-13(23-3)8-15(14)18/h4-8H,9-10H2,1-3H3,(H,19,21)
• InChIKey: WRELELCVNIOKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(2-fluoro-4-methoxyphenyl)-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): 1.7671576
• LogD (pH = 7.4): 2.246196
• Log P: 2.257497
• 摩尔折射率: 99.4966 cm^3
• 极化性: 33.99385 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 2.39
• LOG S: -2.63
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6