{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 509593
• 分子式: C24H24F2N4O
• 平均质量: 422.4703664
• 单一同位素质量: 422.19181785
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nc(cc2C)C)ccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1F)F)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H24F2N4O/c1-15-10-16(2)30(28-15)20-7-5-6-18(11-20)13-29(4)14-23-17(3)31-24(27-23)21-9-8-19(25)12-22(21)26/h5-12H,13-14H2,1-4H3
• InChIKey: XCDZNWBWRKXCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: {[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5515578
• LogD (pH = 7.4): 4.208185
• Log P: 4.5889645
• 摩尔折射率: 128.1875 cm^3
• 极化性: 44.89609 Å^3
• 极化表面积: 47.09 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: 4.64
• LOG S: -6.16
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6