1-cyclohexyl-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 407327
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C23H31N3O4/c1-16-19(24-23(30-16)18-10-7-11-20(28-2)22(18)29-3)14-25-12-13-26(21(27)15-25)17-8-5-4-6-9-17/h7,10-11,17H,4-6,8-9,12-15H2,1-3H3
• InChIKey: XYLJVQICPCMVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4120376
• LogD (pH = 7.4): 2.5903132
• Log P: 2.5931332
• 摩尔折射率: 124.711 cm^3
• 极化性: 44.92634 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.48
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4