3,3,3-trifluoro-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 346508
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CC(F)(F)F)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CC(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-12-4-2-3-5-15(12)13-8-14-11-23(17(25)10-19(20,21)22)6-7-26-18(14)16(24)9-13/h2-5,8-9,24H,6-7,10-11H2,1H3
• InChIKey: GYFLDXVZXWKNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(2-methylphenyl)-4-(3,3,3-trifluoropropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.616977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.734352
• LogD (pH = 7.4): 3.731774
• Log P: 3.734385
• 摩尔折射率: 91.0838 cm^3
• 极化性: 35.01556 Å^3
• 极化表面积: 49.77 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: 3.68
• LOG S: -5.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2