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

• ChemBase编号: 458131
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCn1ccnc1C
• InChI: InChI=1S/C17H16F2N4O3/c1-11-20-5-7-23(11)8-6-21-17(24)15-9-12(26-22-15)10-25-16-13(18)3-2-4-14(16)19/h2-5,7,9H,6,8,10H2,1H3,(H,21,24)
• InChIKey: LKPVMHQNCXCAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.161555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58845824
• LogD (pH = 7.4): 1.3587774
• Log P: 1.6001564
• 摩尔折射率: 88.8704 cm^3
• 极化性: 32.68073 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: 0.29
• LOG S: -3.4
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7