1-cyclopentyl-4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 324767
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C23H31N3O3/c1-15-12-21(28-4)16(2)11-19(15)23-24-20(17(3)29-23)13-25-9-10-26(22(27)14-25)18-7-5-6-8-18/h11-12,18H,5-10,13-14H2,1-4H3
• InChIKey: FZSJIYKYKHOHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1240342
• LogD (pH = 7.4): 3.329711
• Log P: 3.3330786
• 摩尔折射率: 123.7292 cm^3
• 极化性: 44.081726 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.48
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4