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

• ChemBase编号: 748785
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-2-25-18(24)16-12-26-19(22-16)23-9-5-6-13(11-23)10-17-20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,20,21)
• InChIKey: DVAWKCBXVIVTKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7337372
• LogD (pH = 7.4): 3.3767192
• Log P: 3.1991465
• 摩尔折射率: 96.7167 cm^3
• 极化性: 37.872997 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6