methyl 4-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanoate

• ChemBase编号: 551371
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CCC(=O)OC)C1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H23NO5/c1-14-5-3-4-6-17(14)15-11-16-13-22(19(24)7-8-20(25)26-2)9-10-27-21(16)18(23)12-15/h3-6,11-12,23H,7-10,13H2,1-2H3
• InChIKey: NVZDPQPXTNRWEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.640148
• LogD (pH = 7.4): 2.6377282
• Log P: 2.640179
• 摩尔折射率: 101.1868 cm^3
• 极化性: 40.2856 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.32
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5