2-(2,3-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 664528
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H16F2N4O3/c1-2-23-10-20-6-11(23)7-21-17(24)13-8-26-15(22-13)9-25-14-5-3-4-12(18)16(14)19/h3-6,8,10H,2,7,9H2,1H3,(H,21,24)
• InChIKey: XPKHSUKGATZIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[(3-ethylimidazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.186871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93106127
• LogD (pH = 7.4): 1.3743492
• Log P: 1.4071643
• 摩尔折射率: 88.2963 cm^3
• 极化性: 32.669106 Å^3
• 极化表面积: 82.18 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: 0.26
• LOG S: -3.37
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7