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

• ChemBase编号: 443551
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCCO1
• InChI: InChI=1S/C21H23NO4/c1-14-5-2-3-6-17(14)15-11-16-13-22(21(24)19-7-4-9-25-19)8-10-26-20(16)18(23)12-15/h2-3,5-6,11-12,19,23H,4,7-10,13H2,1H3
• InChIKey: XVRDYFBVEMHDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1130235
• LogD (pH = 7.4): 3.1106036
• Log P: 3.1130543
• 摩尔折射率: 99.2641 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: 2.11
• LOG S: -3.58
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2