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

• ChemBase编号: 765665
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-15-5-6-17(10-16(15)2)23(27)25-8-9-28-22-20(14-25)11-19(12-21(22)26)18-4-3-7-24-13-18/h3-7,10-13,26H,8-9,14H2,1-2H3
• InChIKey: HASJWVIQOYHWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylbenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3,4-dimethylbenzoyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3,4-dimethylbenzoyl)-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): 3.7599406
• LogD (pH = 7.4): 3.8158262
• Log P: 3.8193455
• 摩尔折射率: 109.0792 cm^3
• 极化性: 42.413227 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: 2.26
• LOG S: -3.86
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2