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

• ChemBase编号: 710235
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)O
• InChI: InChI=1S/C20H25NO3/c1-3-17(22)13-21-8-9-24-20-16(12-21)10-15(11-19(20)23)18-7-5-4-6-14(18)2/h4-7,10-11,17,22-23H,3,8-9,12-13H2,1-2H3
• InChIKey: UGEIXLZJAMEVGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5668662
• LogD (pH = 7.4): 3.2513263
• Log P: 3.6915233
• 摩尔折射率: 96.4883 cm^3
• 极化性: 38.650673 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.59
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4