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

• ChemBase编号: 502696
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C18H19NO3/c1-12-5-3-4-6-16(12)14-9-15-11-19(13(2)20)7-8-22-18(15)17(21)10-14/h3-6,9-10,21H,7-8,11H2,1-2H3
• InChIKey: WCVFERXNUSPWNA-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]ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6693912
• LogD (pH = 7.4): 2.6669714
• Log P: 2.6694221
• 摩尔折射率: 85.5244 cm^3
• 极化性: 34.008705 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1