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

• ChemBase编号: 506975
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1c(c(cn1c1ccccc1)CNCCN1C(=O)OCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCN1CCOC1=O)c1ccccc1
• InChI: InChI=1S/C22H23FN4O3/c1-29-18-7-8-19(20(23)13-18)21-16(14-24-9-10-26-11-12-30-22(26)28)15-27(25-21)17-5-3-2-4-6-17/h2-8,13,15,24H,9-12,14H2,1H3
• InChIKey: GEYIAPHPCRKWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 0.35690483
• LogD (pH = 7.4): 1.9126005
• Log P: 3.3288245
• 摩尔折射率: 111.0564 cm^3
• 极化性: 44.268246 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: 3.69
• LOG S: -4.21
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7