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

• ChemBase编号: 748055
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)C2CC(=O)NC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O4/c1-13-4-2-3-5-17(13)14-8-16-12-23(6-7-27-20(16)18(24)9-14)21(26)15-10-19(25)22-11-15/h2-5,8-9,15,24H,6-7,10-12H2,1H3,(H,22,25)
• InChIKey: KZGCVIHQUHESBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• 别名: 4-{[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: 9.644244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6917796
• LogD (pH = 7.4): 1.6893598
• Log P: 1.6918105
• 摩尔折射率: 101.2245 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: 0.55
• LOG S: -2.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2