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

• ChemBase编号: 714437
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1N(CCNC1=O)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O4/c1-11-14(21-18(26-11)12-3-5-13(19)6-4-12)10-22-8-7-20-17(24)15(22)9-16(23)25-2/h3-6,15H,7-10H2,1-2H3,(H,20,24)
• InChIKey: AXAHWPSTPXKSPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4458301
• LogD (pH = 7.4): 1.5607384
• Log P: 1.5624204
• 摩尔折射率: 105.9769 cm^3
• 极化性: 37.776543 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: 2.59
• LOG S: -2.0
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5