3-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 589980
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: n1(nc(c(c1)CNCCN1C(=O)OCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCN1CCOC1=O)c1ccccc1C
• InChI: InChI=1S/C23H25FN4O3/c1-16-5-3-4-6-20(16)28-15-18(14-25-9-10-27-11-12-31-23(27)29)22(26-28)17-7-8-21(30-2)19(24)13-17/h3-8,13,15,25H,9-12,14H2,1-2H3
• InChIKey: XTEIXYYOGZHNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86859083
• LogD (pH = 7.4): 2.422474
• Log P: 3.842246
• 摩尔折射率: 116.0976 cm^3
• 极化性: 46.02618 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7