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

• ChemBase编号: 423276
• 分子式: C18H21F2N3O4
• 平均质量: 381.3738464
• 单一同位素质量: 381.15001261
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O4/c19-14-4-1-5-15(20)17(14)26-11-13-9-16(22-27-13)18(25)21-6-8-23-7-2-3-12(24)10-23/h1,4-5,9,12,24H,2-3,6-8,10-11H2,(H,21,25)
• InChIKey: SRROSRKKLKLZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.164374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5923802
• LogD (pH = 7.4): 1.0300031
• Log P: 1.3642718
• 摩尔折射率: 94.0118 cm^3
• 极化性: 35.120167 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.62
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7