1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methanesulfonylethan-1-one

• ChemBase编号: 753634
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: S(=O)(=O)(CC(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CS(=O)(=O)C
• InChI: InChI=1S/C19H21NO5S/c1-13-5-3-4-6-16(13)14-9-15-11-20(18(22)12-26(2,23)24)7-8-25-19(15)17(21)10-14/h3-6,9-10,21H,7-8,11-12H2,1-2H3
• InChIKey: YFMIZCMPGPJPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methanesulfonylethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methanesulfonylethanone
• 别名: 7-(2-methylphenyl)-4-[(methylsulfonyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 8.4958315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5259095
• LogD (pH = 7.4): 1.492734
• Log P: 1.526347
• 摩尔折射率: 99.2493 cm^3
• 极化性: 40.01522 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.28
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3