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

• ChemBase编号: 733344
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H21NO3/c1-3-18(22)20-8-9-23-19-15(12-20)10-14(11-17(19)21)16-7-5-4-6-13(16)2/h4-7,10-11,21H,3,8-9,12H2,1-2H3
• InChIKey: ZXZRUKWPOILURD-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]propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(2-methylphenyl)-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.369927
• LogD (pH = 7.4): 3.3675072
• Log P: 3.369958
• 摩尔折射率: 90.1513 cm^3
• 极化性: 35.85366 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2