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

• ChemBase编号: 854310
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCN1C(=O)OCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCN1CCOC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-8-21(9-7-17)27-16-20(15-24-10-11-26-12-13-29-23(26)28)22(25-27)19-5-3-4-18(2)14-19/h3-9,14,16,24H,10-13,15H2,1-2H3
• InChIKey: GDGUXBRKAQITSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3968577
• LogD (pH = 7.4): 2.9506102
• Log P: 4.3706365
• 摩尔折射率: 114.4592 cm^3
• 极化性: 45.66173 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7