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

• ChemBase编号: 822238
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-4-2-3-5-17(13)14-8-15-11-22(12-16-10-21-20(24)26-16)6-7-25-19(15)18(23)9-14/h2-5,8-9,16,23H,6-7,10-12H2,1H3,(H,21,24)
• InChIKey: ZBPIVMWGQHULMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6466255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5180899
• LogD (pH = 7.4): 2.8394427
• Log P: 2.9719238
• 摩尔折射率: 97.9716 cm^3
• 极化性: 39.169872 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3