4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-1,4-oxazepan-6-ol

• ChemBase编号: 346011
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C18H20N2O3S/c21-16-11-20(9-10-23-12-16)18(22)15-6-4-14(5-7-15)13-24-17-3-1-2-8-19-17/h1-8,16,21H,9-13H2
• InChIKey: YKSZEYGIHWXWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}-1,4-oxazepan-6-ol
• 别名: 4-{4-[(pyridin-2-ylthio)methyl]benzoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0448735
• LogD (pH = 7.4): 2.0480595
• Log P: 2.0481002
• 摩尔折射率: 95.5441 cm^3
• 极化性: 36.55087 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4