5-(3,4-difluorophenoxymethyl)-N-methyl-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 511172
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H16F2N2O3/c1-3-6-19(2)15(20)14-8-11(22-18-14)9-21-10-4-5-12(16)13(17)7-10/h4-5,7-8H,3,6,9H2,1-2H3
• InChIKey: WECJSKMSTGGZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.673171
• LogD (pH = 7.4): 2.6731713
• Log P: 2.6731713
• 摩尔折射率: 76.6585 cm^3
• 极化性: 28.151735 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6