5-(2,6-difluorophenoxymethyl)-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 385344
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCN1CCCCC1
• InChI: InChI=1S/C18H21F2N3O3/c19-14-5-4-6-15(20)17(14)25-12-13-11-16(22-26-13)18(24)21-7-10-23-8-2-1-3-9-23/h4-6,11H,1-3,7-10,12H2,(H,21,24)
• InChIKey: JYDDXRJLJUZSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(piperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1652155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.084621444
• LogD (pH = 7.4): 1.8317845
• Log P: 2.4391754
• 摩尔折射率: 92.6503 cm^3
• 极化性: 34.43352 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7