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

• ChemBase编号: 347428
• 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)CCCCO
• Canonical SMILES: OCCCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H25NO3/c1-15-6-2-3-7-18(15)16-12-17-14-21(8-4-5-10-22)9-11-24-20(17)19(23)13-16/h2-3,6-7,12-13,22-23H,4-5,8-11,14H2,1H3
• InChIKey: HWUFZOOCULOZBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2113428
• LogD (pH = 7.4): 2.8937109
• Log P: 3.3297482
• 摩尔折射率: 97.0555 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -2.93
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5