4-(2-hydroxy-5-methylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 454931
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)O
• InChI: InChI=1S/C22H20N2O4/c1-14-4-5-19(25)18(9-14)22(27)24-7-8-28-21-17(13-24)10-16(11-20(21)26)15-3-2-6-23-12-15/h2-6,9-12,25-26H,7-8,13H2,1H3
• InChIKey: PWJLFZXMDJCPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.49059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5925477
• LogD (pH = 7.4): 3.6176944
• Log P: 3.6523588
• 摩尔折射率: 106.0189 cm^3
• 极化性: 41.241825 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.9
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2