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

• ChemBase编号: 453885
• 分子式: C22H23ClN4O3
• 平均质量: 426.89602
• 单一同位素质量: 426.1458683
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCN1C(=O)OCC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN1CCOC1=O
• InChI: InChI=1S/C22H23ClN4O3/c1-29-18-8-6-17(7-9-18)27-15-16(14-24-10-11-26-12-13-30-22(26)28)21(25-27)19-4-2-3-5-20(19)23/h2-9,15,24H,10-14H2,1H3
• InChIKey: GMZBMEULHSKNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-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): 0.8174188
• LogD (pH = 7.4): 2.372248
• Log P: 3.7901673
• 摩尔折射率: 115.6448 cm^3
• 极化性: 46.488453 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: 4.18
• LOG S: -4.43
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7