4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 748243
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C21H23N3O3/c1-13-20(25)22-10-11-24(13)12-18-14(2)27-21(23-18)17-8-9-19(26-3)16-7-5-4-6-15(16)17/h4-9,13H,10-12H2,1-3H3,(H,22,25)
• InChIKey: MVRFZPMNPAHTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.945145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9814742
• LogD (pH = 7.4): 2.2805724
• Log P: 2.286099
• 摩尔折射率: 113.281 cm^3
• 极化性: 41.435013 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4