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

• ChemBase编号: 401224
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(F)F
• Canonical SMILES: FC(CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)F
• InChI: InChI=1S/C18H19F2NO2/c1-12-4-2-3-5-15(12)13-8-14-10-21(11-17(19)20)6-7-23-18(14)16(22)9-13/h2-5,8-9,17,22H,6-7,10-11H2,1H3
• InChIKey: HPOLMBGXJHFDCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8772588
• LogD (pH = 7.4): 3.9060078
• Log P: 3.9088635
• 摩尔折射率: 85.8136 cm^3
• 极化性: 33.68505 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.48
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2