1-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 402456
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-2-3-6-19(16)17-13-18-15-23(9-10-24-8-4-7-21(24)26)11-12-27-22(18)20(25)14-17/h2-3,5-6,13-14,25H,4,7-12,15H2,1H3
• InChIKey: QBXIBRQVXPXXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.646731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.521867
• LogD (pH = 7.4): 2.7981555
• Log P: 2.9150696
• 摩尔折射率: 106.4388 cm^3
• 极化性: 42.177025 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4