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

• ChemBase编号: 774535
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C23H23FN4O2/c1-16-22(26-23(30-16)20-10-9-19(29-3)13-21(20)24)15-27(2)14-17-5-7-18(8-6-17)28-12-4-11-25-28/h4-13H,14-15H2,1-3H3
• InChIKey: KGDPPAXLMCNURF-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){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0887623
• LogD (pH = 7.4): 3.669962
• Log P: 3.9576597
• 摩尔折射率: 124.6931 cm^3
• 极化性: 44.233543 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 4.04
• LOG S: -4.56
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6