7-(3-chlorophenyl)-4-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 826349
• 分子式: C19H19ClF3NO2
• 平均质量: 385.8078696
• 单一同位素质量: 385.10564119
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCC(F)(F)F
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCCC(F)(F)F)CCOc2c(c1)O
• InChI: InChI=1S/C19H19ClF3NO2/c20-16-4-1-3-13(10-16)14-9-15-12-24(6-2-5-19(21,22)23)7-8-26-18(15)17(25)11-14/h1,3-4,9-11,25H,2,5-8,12H2
• InChIKey: DQEBNGJTPFLILA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.398061
• LogD (pH = 7.4): 4.852355
• Log P: 5.0472116
• 摩尔折射率: 95.6737 cm^3
• 极化性: 37.258305 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.59
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5