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

• ChemBase编号: 529521
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2nc(co2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O3/c1-3-25-18(24)15-11-26-19(21-15)23-9-7-13(8-10-23)17-20-14-6-4-5-12(2)16(14)22-17/h4-6,11,13H,3,7-10H2,1-2H3,(H,20,22)
• InChIKey: YSVJDAOOAFOMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.866456
• LogD (pH = 7.4): 3.6133497
• Log P: 3.4460127
• 摩尔折射率: 97.2598 cm^3
• 极化性: 37.796093 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5