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

• ChemBase编号: 412082
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-20(23-22(28-16)17-8-10-19(27-2)11-9-17)14-24-12-13-25(21(26)15-24)18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3
• InChIKey: HVILZOJMSCBEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclohexyl-4-{[2-(4-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): 2.5475633
• LogD (pH = 7.4): 2.7475533
• Log P: 2.7508047
• 摩尔折射率: 118.2478 cm^3
• 极化性: 42.394115 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: 4.03
• LOG S: -2.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4