propan-2-yl 2-chloro-5-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]benzoate

• ChemBase编号: 506963
• 分子式: C16H21ClN2O5
• 平均质量: 356.80134
• 单一同位素质量: 356.11389946
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C16H21ClN2O5/c1-10(2)24-15(21)13-7-11(3-4-14(13)17)18-16(22)19-5-6-23-9-12(20)8-19/h3-4,7,10,12,20H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: QZHIWMXVKHAOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]benzoate
• IUPAC传统名: isopropyl 2-chloro-5-(6-hydroxy-1,4-oxazepane-4-carbonylamino)benzoate
• 别名: isopropyl 2-chloro-5-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.982742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.856832
• LogD (pH = 7.4): 1.856831
• Log P: 1.856832
• 摩尔折射率: 90.4256 cm^3
• 极化性: 34.409718 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4