2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N-methylbutanamide

• ChemBase编号: 782390
• 分子式: C16H17F2N3O4
• 平均质量: 353.3206864
• 单一同位素质量: 353.11871248
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C16H17F2N3O4/c1-3-10(15(22)19-2)21-16(23)11-7-25-13(20-11)8-24-12-6-4-5-9(17)14(12)18/h4-7,10H,3,8H2,1-2H3,(H,19,22)(H,21,23)
• InChIKey: JMRZGGDDDMLZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N-methylbutanamide
• IUPAC传统名: 2-{[2-(2,3-difluorophenoxymethyl)-1,3-oxazol-4-yl]formamido}-N-methylbutanamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-{1-[(methylamino)carbonyl]propyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.278795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2866794
• LogD (pH = 7.4): 1.2866744
• Log P: 1.2866795
• 摩尔折射率: 83.0275 cm^3
• 极化性: 31.29546 Å^3
• 极化表面积: 93.46 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: 0.14
• LOG S: -3.21
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7