ethyl 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 552401
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C15H20N4O3/c1-2-21-14(20)13-10-22-15(17-13)19-6-3-4-12(9-19)8-18-7-5-16-11-18/h5,7,10-12H,2-4,6,8-9H2,1H3
• InChIKey: DZVDSPZNGIOVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.87

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3382231
• LogD (pH = 7.4): 1.8024342
• Log P: 1.6708122
• 摩尔折射率: 81.1629 cm^3
• 极化性: 30.437819 Å^3
• 极化表面积: 73.39 Å^2