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

• ChemBase编号: 327498
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N4O3/c1-23-9-11(8-21-23)4-5-20-17(24)16-7-13(26-22-16)10-25-12-2-3-14(18)15(19)6-12/h2-3,6-9H,4-5,10H2,1H3,(H,20,24)
• InChIKey: ROEWZPMQZINXQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0110571
• LogD (pH = 7.4): 2.0111513
• Log P: 2.0111592
• 摩尔折射率: 100.7602 cm^3
• 极化性: 32.668266 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.42
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7