5-(2,4-difluorophenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 621277
• 分子式: C14H15F2N3O3
• 平均质量: 311.2840064
• 单一同位素质量: 311.1081478
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C14H15F2N3O3/c1-17-4-5-18-14(20)12-7-10(22-19-12)8-21-13-3-2-9(15)6-11(13)16/h2-3,6-7,17H,4-5,8H2,1H3,(H,18,20)
• InChIKey: JGTPMFJUAQNQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.166598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9772071
• LogD (pH = 7.4): -0.93955153
• Log P: 1.2057613
• 摩尔折射率: 75.2136 cm^3
• 极化性: 27.86637 Å^3
• 极化表面积: 76.39 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: 2
• Log P: 0.12
• LOG S: -2.88
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 7