N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 320162
• 分子式: C15H20ClN3O5
• 平均质量: 357.7894
• 单一同位素质量: 357.10914844
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CCOCC(C1)O)Cl
• InChI: InChI=1S/C15H20ClN3O5/c1-23-9-14(21)17-10-2-3-12(16)13(6-10)18-15(22)19-4-5-24-8-11(20)7-19/h2-3,6,11,20H,4-5,7-9H2,1H3,(H,17,21)(H,18,22)
• InChIKey: BUMVRSWXPCGVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-{2-chloro-5-[(methoxyacetyl)amino]phenyl}-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14356071
• LogD (pH = 7.4): 0.14354625
• Log P: 0.14356089
• 摩尔折射率: 90.5493 cm^3
• 极化性: 33.75691 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -2.99
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4