6-hydroxy-N-(2-methylquinolin-8-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 627286
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C16H19N3O3/c1-11-5-6-12-3-2-4-14(15(12)17-11)18-16(21)19-7-8-22-10-13(20)9-19/h2-6,13,20H,7-10H2,1H3,(H,18,21)
• InChIKey: SLJNFYUATXNYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(2-methylquinolin-8-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(2-methylquinolin-8-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-(2-methylquinolin-8-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7512045
• LogD (pH = 7.4): 0.76475763
• Log P: 0.7649522
• 摩尔折射率: 82.9409 cm^3
• 极化性: 32.670338 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: 1.18
• LOG S: -2.41
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 1