5-(2,6-difluorophenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 583898
• 分子式: C22H19F2N3O4
• 平均质量: 427.4007664
• 单一同位素质量: 427.13436254
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H19F2N3O4/c23-17-3-1-4-18(24)21(17)30-13-16-11-19(26-31-16)22(29)25-12-14-6-8-15(9-7-14)27-10-2-5-20(27)28/h1,3-4,6-9,11H,2,5,10,12-13H2,(H,25,29)
• InChIKey: NUXSAJCRPOOGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.15578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6234171
• LogD (pH = 7.4): 2.6234105
• Log P: 2.6234174
• 摩尔折射率: 107.976 cm^3
• 极化性: 40.023945 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 3.34
• LOG S: -6.1
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7