ethyl 4-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 673683
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H25N3O5/c1-4-27-20(25)23-11-9-22(10-12-23)13-17-14(2)28-18(21-17)15-5-7-16(8-6-15)19(24)26-3/h5-8H,4,9-13H2,1-3H3
• InChIKey: UEXBPQIYIDAGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7759628
• LogD (pH = 7.4): 2.2064366
• Log P: 2.2159274
• 摩尔折射率: 113.758 cm^3
• 极化性: 40.229656 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 3.15
• LOG S: -4.05
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4