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

• ChemBase编号: 457129
• 分子式: C20H25N3O6
• 平均质量: 403.429
• 单一同位素质量: 403.17433554
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC(=O)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H25N3O6/c1-12-15(11-23-8-7-21-19(25)16(23)10-18(24)28-4)22-20(29-12)14-6-5-13(26-2)9-17(14)27-3/h5-6,9,16H,7-8,10-11H2,1-4H3,(H,21,25)
• InChIKey: KARMUKNJDFDZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54127985
• LogD (pH = 7.4): 0.64159024
• Log P: 0.6430331
• 摩尔折射率: 114.0985 cm^3
• 极化性: 40.948822 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.04
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5