ethyl 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 519674
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: n1c(N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN4O3/c1-2-25-17(24)15-10-26-18(22-15)23-7-5-11(6-8-23)16-20-13-4-3-12(19)9-14(13)21-16/h3-4,9-11H,2,5-8H2,1H3,(H,20,21)
• InChIKey: PIEJOALGZSJCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.458871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6902835
• LogD (pH = 7.4): 3.2581816
• Log P: 3.0752933
• 摩尔折射率: 92.435 cm^3
• 极化性: 35.739677 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: 2.22
• LOG S: -3.71
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5