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

• ChemBase编号: 592470
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)O
• InChI: InChI=1S/C19H23NO4/c1-13-4-2-3-5-17(13)14-8-15-10-20(11-16(22)12-21)6-7-24-19(15)18(23)9-14/h2-5,8-9,16,21-23H,6-7,10-12H2,1H3
• InChIKey: MLIMGGSSABJITJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.55825865
• LogD (pH = 7.4): 1.956924
• Log P: 2.1220908
• 摩尔折射率: 93.508 cm^3
• 极化性: 37.40128 Å^3
• 极化表面积: 73.16 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: 3
• Log P: 1.57
• LOG S: -1.94
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 4