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

• ChemBase编号: 493911
• 分子式: C16H17F2NO2S
• 平均质量: 325.3734864
• 单一同位素质量: 325.09480623
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(F)F
• Canonical SMILES: FC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)F
• InChI: InChI=1S/C16H17F2NO2S/c1-10-2-3-14(22-10)11-6-12-8-19(9-15(17)18)4-5-21-16(12)13(20)7-11/h2-3,6-7,15,20H,4-5,8-9H2,1H3
• InChIKey: GWUAJNGZJAOQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7993455
• LogD (pH = 7.4): 3.8149648
• Log P: 3.818451
• 摩尔折射率: 82.7186 cm^3
• 极化性: 32.387146 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: 3.3
• LOG S: -3.38
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2