5-(2,4-difluorophenoxymethyl)-N-[3-(pyridin-3-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 382922
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H17F2N3O3/c20-14-5-6-18(16(21)9-14)26-12-15-10-17(24-27-15)19(25)23-8-2-4-13-3-1-7-22-11-13/h1,3,5-7,9-11H,2,4,8,12H2,(H,23,25)
• InChIKey: WGBUCRPJFUQAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7177396
• LogD (pH = 7.4): 2.808858
• Log P: 2.8101952
• 摩尔折射率: 94.3009 cm^3
• 极化性: 34.95328 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8