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

• ChemBase编号: 707352
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: N1(C(=O)c2ccccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H18N2O3/c24-19-12-17(16-7-4-8-22-13-16)11-18-14-23(9-10-26-20(18)19)21(25)15-5-2-1-3-6-15/h1-8,11-13,24H,9-10,14H2
• InChIKey: MRAFHLIGESHRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.733098
• LogD (pH = 7.4): 2.7889833
• Log P: 2.7925029
• 摩尔折射率: 98.9968 cm^3
• 极化性: 38.881657 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: 1.34
• LOG S: -2.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2