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

• ChemBase编号: 669492
• 分子式: C24H22N2O2
• 平均质量: 370.44368
• 单一同位素质量: 370.16812795
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C24H22N2O2/c1-17-5-2-3-8-22(17)20-12-21-16-26(9-10-28-24(21)23(27)13-20)15-19-7-4-6-18(11-19)14-25/h2-8,11-13,27H,9-10,15-16H2,1H3
• InChIKey: KHGSIOYPLZPCLD-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]methyl}benzonitrile
• IUPAC传统名: 3-{[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzonitrile
• 别名: 3-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.646537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6976955
• LogD (pH = 7.4): 4.9217105
• Log P: 5.023097
• 摩尔折射率: 111.5874 cm^3
• 极化性: 43.96424 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.35
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3