1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperidin-3-ol

• ChemBase编号: 517087
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O4/c1-2-18(24)6-3-7-22(11-18)17(23)14-9-26-16(21-14)10-25-15-5-4-12(20)8-13(15)19/h4-5,8-9,24H,2-3,6-7,10-11H2,1H3
• InChIKey: PJXOSTOSYHWLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperidin-3-ol
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperidin-3-ol
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-ethylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.39993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5642564
• LogD (pH = 7.4): 2.5642564
• Log P: 2.5642564
• 摩尔折射率: 93.3569 cm^3
• 极化性: 35.774525 Å^3
• 极化表面积: 75.8 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: 0.37
• LOG S: -2.31
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5