methyl 2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 489313
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-14-18(13-25-10-9-23-21(27)19(25)12-20(26)28-2)24-22(29-14)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: RBLORVLMIYXLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.745432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8309181
• LogD (pH = 7.4): 1.9461653
• Log P: 1.9478524
• 摩尔折射率: 117.6223 cm^3
• 极化性: 43.35092 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.44
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5