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

• ChemBase编号: 398962
• 分子式: C22H18ClF2NO2
• 平均质量: 401.8336264
• 单一同位素质量: 401.09941294
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H18ClF2NO2/c23-18-3-1-2-14(9-18)16-8-17-13-26(6-7-28-22(17)21(27)10-16)12-15-4-5-19(24)11-20(15)25/h1-5,8-11,27H,6-7,12-13H2
• InChIKey: HZGCNECPPKUSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.980245
• LogD (pH = 7.4): 5.5262494
• Log P: 5.543028
• 摩尔折射率: 106.0622 cm^3
• 极化性: 41.474197 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 5.78
• LOG S: -5.47
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3