7-(2-methylphenyl)-4-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 770286
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C22H25NO4/c1-15-4-2-3-5-19(15)17-12-18-14-23(8-11-27-21(18)20(24)13-17)22(25)16-6-9-26-10-7-16/h2-5,12-13,16,24H,6-11,14H2,1H3
• InChIKey: VGTCQKQLFPCCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0903966
• LogD (pH = 7.4): 3.0879772
• Log P: 3.0904279
• 摩尔折射率: 104.2751 cm^3
• 极化性: 41.32957 Å^3
• 极化表面积: 59.0 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: 2.54
• LOG S: -4.05
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2