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

• ChemBase编号: 416478
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)C2COCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1COCC1
• InChI: InChI=1S/C21H23NO4/c1-14-4-2-3-5-18(14)16-10-17-12-22(21(24)15-6-8-25-13-15)7-9-26-20(17)19(23)11-16/h2-5,10-11,15,23H,6-9,12-13H2,1H3
• InChIKey: MTPNYMAQTFMYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(tetrahydrofuran-3-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): 2.8017356
• LogD (pH = 7.4): 2.7993162
• Log P: 2.8017666
• 摩尔折射率: 99.5201 cm^3
• 极化性: 39.486313 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: 2.16
• LOG S: -3.62
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2