4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 563027
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2ccc(cc2)CO)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H20N2O4/c25-14-15-3-5-16(6-4-15)22(27)24-8-9-28-21-19(13-24)10-18(11-20(21)26)17-2-1-7-23-12-17/h1-7,10-12,25-26H,8-9,13-14H2
• InChIKey: RWNVLSGKGVJHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[4-(hydroxymethyl)benzoyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[4-(hydroxymethyl)benzoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9657482
• LogD (pH = 7.4): 2.0216336
• Log P: 2.025153
• 摩尔折射率: 105.8127 cm^3
• 极化性: 41.326866 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3