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

• ChemBase编号: 759989
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H23NO3/c1-3-4-9-20(24)22-10-11-25-21-17(14-22)12-16(13-19(21)23)18-8-6-5-7-15(18)2/h3-8,12-13,23H,9-11,14H2,1-2H3/b4-3+
• InChIKey: MSCJSFFBRAFVDY-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-3-en-1-one
• 别名: 7-(2-methylphenyl)-4-[(3E)-pent-3-enoyl]-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): 3.8971426
• LogD (pH = 7.4): 3.894723
• Log P: 3.8971736
• 摩尔折射率: 100.4699 cm^3
• 极化性: 39.307697 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3