6-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 532533
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(OCCc2ncccc2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C19H23N3O4/c23-16-13-22(10-12-25-14-16)19(24)21-17-6-1-2-7-18(17)26-11-8-15-5-3-4-9-20-15/h1-7,9,16,23H,8,10-14H2,(H,21,24)
• InChIKey: PEADEJMWXHXYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-[2-(2-pyridin-2-ylethoxy)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.854739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95559
• LogD (pH = 7.4): 1.1405174
• Log P: 1.1435415
• 摩尔折射率: 97.5242 cm^3
• 极化性: 37.295193 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.82
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 5