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

• ChemBase编号: 321600
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C(=O)COc2cnccc2)C1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)COc1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-16-4-6-17(7-5-16)18-11-19-14-25(9-10-28-23(19)21(26)12-18)22(27)15-29-20-3-2-8-24-13-20/h2-8,11-13,26H,9-10,14-15H2,1H3
• InChIKey: WXXYQRIQUQUDNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.902963
• LogD (pH = 7.4): 2.9653304
• Log P: 2.9686532
• 摩尔折射率: 109.3296 cm^3
• 极化性: 43.372368 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.36
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4