(5R)-5-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase编号: 493293
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)[C@@H]2NC(=O)CC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O4/c1-13-4-2-3-5-16(13)14-10-15-12-23(8-9-27-20(15)18(24)11-14)21(26)17-6-7-19(25)22-17/h2-5,10-11,17,24H,6-9,12H2,1H3,(H,22,25)/t17-/m1/s1
• InChIKey: BHHOQEMCTRQGNQ-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0030663
• LogD (pH = 7.4): 2.0005748
• Log P: 2.0030982
• 摩尔折射率: 100.9685 cm^3
• 极化性: 40.00041 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2