N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 375646
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C16H22FN3O4/c1-10(2)15(22)19-14-7-11(3-4-13(14)17)18-16(23)20-5-6-24-9-12(21)8-20/h3-4,7,10,12,21H,5-6,8-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: YOMVWGFTYOETKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[4-fluoro-3-(isobutyrylamino)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.74258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0998616
• LogD (pH = 7.4): 1.099843
• Log P: 1.0998619
• 摩尔折射率: 88.7089 cm^3
• 极化性: 32.650593 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.92
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3