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

• ChemBase编号: 847728
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1CC(O)COCC1)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C19H23N3O3S/c23-17-13-22(10-11-25-14-17)19(24)21-16-4-6-18(7-5-16)26-12-8-15-3-1-2-9-20-15/h1-7,9,17,23H,8,10-14H2,(H,21,24)
• InChIKey: YSGZOQDBPKTWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.336966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5554428
• LogD (pH = 7.4): 1.8208079
• Log P: 1.8256519
• 摩尔折射率: 103.8691 cm^3
• 极化性: 39.645473 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5