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

• ChemBase编号: 607892
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c(OC)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O3/c1-4-15-17(22)19-9-10-21(15)11-14-12(2)24-18(20-14)13-7-5-6-8-16(13)23-3/h5-8,15H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: JATFFMRDBJTRPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4483461
• LogD (pH = 7.4): 1.8118261
• Log P: 1.8191446
• 摩尔折射率: 101.3548 cm^3
• 极化性: 35.765373 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: 2.04
• LOG S: -1.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3