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

• ChemBase编号: 599055
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H23NO4/c1-13-6-4-5-7-17(13)15-10-16-12-21(14(2)20(23)24-3)8-9-25-19(16)18(22)11-15/h4-7,10-11,14,22H,8-9,12H2,1-3H3
• InChIKey: DRTHFTCMQGEBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3992524
• LogD (pH = 7.4): 3.6287904
• Log P: 3.6351695
• 摩尔折射率: 96.6008 cm^3
• 极化性: 38.7705 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4