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

• ChemBase编号: 416745
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O3/c1-4-16-17(22)19-9-10-21(16)11-15-12(2)24-18(20-15)13-5-7-14(23-3)8-6-13/h5-8,16H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: HIIBBSJMLTXDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4151555
• LogD (pH = 7.4): 1.8108243
• Log P: 1.8191446
• 摩尔折射率: 101.3548 cm^3
• 极化性: 35.758472 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.6
• LOG S: -1.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3