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

• ChemBase编号: 861526
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N3O3/c1-16-17(2)22(29-4)11-10-20(16)24-25-21(18(3)30-24)14-26-12-13-27(23(28)15-26)19-8-6-5-7-9-19/h10-11,19H,5-9,12-15H2,1-4H3
• InChIKey: BHBOALAJORBBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(4-methoxy-2,3-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): 3.5683956
• LogD (pH = 7.4): 3.7742753
• Log P: 3.7776473
• 摩尔折射率: 128.3302 cm^3
• 极化性: 45.92349 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: 4.68
• LOG S: -3.55
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4