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

• ChemBase编号: 398581
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2ccc(cc2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H20N2O3/c1-15-4-6-16(7-5-15)22(26)24-9-10-27-21-19(14-24)11-18(12-20(21)25)17-3-2-8-23-13-17/h2-8,11-13,25H,9-10,14H2,1H3
• InChIKey: RYKDLTLVBJVKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2465193
• LogD (pH = 7.4): 3.3024046
• Log P: 3.3059242
• 摩尔折射率: 104.038 cm^3
• 极化性: 40.64744 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2