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

• ChemBase编号: 495723
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-25-16-20(15-23-11-12-26-13-14-28-22(26)27)21(24-25)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,16-17,23H,2-6,11-15H2,1H3
• InChIKey: XNUMYGYSIXXYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({[3-(4-cyclohexylphenyl)-1-methyl-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): 0.8142111
• LogD (pH = 7.4): 2.3539364
• Log P: 3.8008246
• 摩尔折射率: 121.1101 cm^3
• 极化性: 43.836502 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: 4.14
• LOG S: -4.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7