7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 342126
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClNO3/c1-16-10-17(6-7-23(16)28-2)14-26-8-9-29-24-20(15-26)11-19(13-22(24)27)18-4-3-5-21(25)12-18/h3-7,10-13,27H,8-9,14-15H2,1-2H3
• InChIKey: SXMRWMJNMVIPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(4-methoxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.643914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9826584
• LogD (pH = 7.4): 5.4252644
• Log P: 5.613374
• 摩尔折射率: 117.1338 cm^3
• 极化性: 46.4638 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.91
• LOG S: -5.43
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3