N-[3-chloro-4-(propylcarbamoyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 582969
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(c(C(=O)NCCC)cc1)Cl
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C16H22ClN3O4/c1-2-5-18-15(22)13-4-3-11(8-14(13)17)19-16(23)20-6-7-24-10-12(21)9-20/h3-4,8,12,21H,2,5-7,9-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: WBKOQNZPHPLXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(propylcarbamoyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-chloro-4-(propylcarbamoyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{3-chloro-4-[(propylamino)carbonyl]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.542837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0336187
• LogD (pH = 7.4): 1.0336158
• Log P: 1.0336188
• 摩尔折射率: 92.4806 cm^3
• 极化性: 34.649166 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4