N-[3-chloro-2-(propan-2-yloxy)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 651903
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(OC(C)C)c(Cl)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1OC(C)C)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-10(2)22-14-12(16)4-3-5-13(14)17-15(20)18-6-7-21-9-11(19)8-18/h3-5,10-11,19H,6-9H2,1-2H3,(H,17,20)
• InChIKey: PUNNFMRDKYZERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(propan-2-yloxy)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-chloro-2-isopropoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(3-chloro-2-isopropoxyphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6956835
• LogD (pH = 7.4): 1.6956627
• Log P: 1.6956838
• 摩尔折射率: 84.8635 cm^3
• 极化性: 32.466415 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3