4-(2-hydroxypropyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 545278
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(O)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)O
• InChI: InChI=1S/C19H23NO3/c1-13-5-3-4-6-17(13)15-9-16-12-20(11-14(2)21)7-8-23-19(16)18(22)10-15/h3-6,9-10,14,21-22H,7-8,11-12H2,1-2H3
• InChIKey: SBYFOKXMPAGMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypropyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-hydroxypropyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-hydroxypropyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.649604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2313236
• LogD (pH = 7.4): 2.8422983
• Log P: 3.1690009
• 摩尔折射率: 91.9643 cm^3
• 极化性: 36.804813 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.03
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3