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

• ChemBase编号: 555590
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-19(23-22(28-16)18-10-6-7-11-20(18)27-2)14-24-12-13-25(21(26)15-24)17-8-4-3-5-9-17/h6-7,10-11,17H,3-5,8-9,12-15H2,1-2H3
• InChIKey: WXIPYLLRCROYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(2-methoxyphenyl)-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): 2.565419
• LogD (pH = 7.4): 2.7479026
• Log P: 2.7508047
• 摩尔折射率: 118.2478 cm^3
• 极化性: 42.40106 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: 3.47
• LOG S: -2.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4