1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 830747
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-24-10-16(22)20-4-5-23-17-12(9-20)6-11(7-15(17)21)14-3-2-13(18)8-19-14/h2-3,6-8,21H,4-5,9-10H2,1H3
• InChIKey: SOVLOHYWLTYYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethanone
• 别名: 7-(5-chloropyridin-2-yl)-4-[(methylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5412924
• LogD (pH = 7.4): 2.5380027
• Log P: 2.5417979
• 摩尔折射率: 95.2393 cm^3
• 极化性: 38.129204 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3