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

• ChemBase编号: 507489
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)C)C(=O)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C23H26N2O4/c1-15-5-7-17(8-6-15)18-12-19-14-24(10-11-29-22(19)20(26)13-18)23(28)16(2)25-9-3-4-21(25)27/h5-8,12-13,16,26H,3-4,9-11,14H2,1-2H3
• InChIKey: MVTKPCRHJIBSLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5835516
• LogD (pH = 7.4): 2.5811677
• Log P: 2.5835822
• 摩尔折射率: 110.6138 cm^3
• 极化性: 43.68343 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3