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

• ChemBase编号: 752089
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H23NO4/c1-14-5-3-4-6-17(14)15-11-16-13-21(8-7-19(23)24-2)9-10-25-20(16)18(22)12-15/h3-6,11-12,22H,7-10,13H2,1-2H3
• InChIKey: RVKIBHDEBHNPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6409118
• LogD (pH = 7.4): 3.1035774
• Log P: 3.303418
• 摩尔折射率: 96.8063 cm^3
• 极化性: 38.770504 Å^3
• 极化表面积: 59.0 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: 3.18
• LOG S: -3.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5