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

• ChemBase编号: 371939
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H27N3O5/c1-5-27-20(24)23-10-8-22(9-11-23)13-16-14(2)28-19(21-16)15-6-7-17(25-3)18(12-15)26-4/h6-7,12H,5,8-11,13H2,1-4H3
• InChIKey: QHTGGNDUSWLBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4549372
• LogD (pH = 7.4): 1.8875421
• Log P: 1.897108
• 摩尔折射率: 114.6591 cm^3
• 极化性: 40.838024 Å^3
• 极化表面积: 77.27 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: 2.88
• LOG S: -3.22
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 3