N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 618868
• 分子式: C17H17F2N3O4
• 平均质量: 365.3313864
• 单一同位素质量: 365.11871248
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O4/c1-10(23)20-12-4-5-22(8-12)17(24)15-7-13(26-21-15)9-25-16-3-2-11(18)6-14(16)19/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,23)
• InChIKey: UNFCGNQMZCOITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({5-[(2,4-difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.429139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7639054
• LogD (pH = 7.4): 0.76390547
• Log P: 0.76390547
• 摩尔折射率: 87.3461 cm^3
• 极化性: 32.415436 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.21
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5