6-hydroxy-N-(isoquinolin-5-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 447047
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c2c(cncc2)ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C15H17N3O3/c19-12-9-18(6-7-21-10-12)15(20)17-14-3-1-2-11-8-16-5-4-13(11)14/h1-5,8,12,19H,6-7,9-10H2,(H,17,20)
• InChIKey: NHKUDBMBZOCHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(isoquinolin-5-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(isoquinolin-5-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-isoquinolin-5-yl-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.692731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1904738
• LogD (pH = 7.4): 0.24694723
• Log P: 0.24773172
• 摩尔折射率: 78.7214 cm^3
• 极化性: 30.901278 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.14
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1