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

• ChemBase编号: 828912
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC(=O)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H23N3O4/c1-13-6-4-5-7-15(13)19-20-16(14(2)26-19)10-21-8-9-22(17(23)11-21)12-18(24)25-3/h4-7H,8-12H2,1-3H3
• InChIKey: YYAZATZUIZGLRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1196196
• LogD (pH = 7.4): 1.2446526
• Log P: 1.2465041
• 摩尔折射率: 106.6653 cm^3
• 极化性: 37.629017 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6