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

• ChemBase编号: 444728
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H25N3O5/c1-12-9-14(5-6-17(12)26-3)20-22-15(13(2)28-20)11-23-8-7-21-19(25)16(23)10-18(24)27-4/h5-6,9,16H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: HETBESIWHHDJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1931226
• LogD (pH = 7.4): 1.3123711
• Log P: 1.3141258
• 摩尔折射率: 112.6765 cm^3
• 极化性: 40.16317 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.81
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5