methyl 4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 662968
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-16-20-13(2)17(26-16)18(23)22-11-9-21(10-12-22)15-7-5-14(6-8-15)19(24)25-3/h5-8H,4,9-12H2,1-3H3
• InChIKey: WAYBNYFTZAELDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8297851
• LogD (pH = 7.4): 1.8298178
• Log P: 1.8298182
• 摩尔折射率: 97.7497 cm^3
• 极化性: 36.363453 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5