4,4,4-trifluoro-1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase编号: 859617
• 分子式: C27H26F3NO3
• 平均质量: 469.4954496
• 单一同位素质量: 469.18647836
• SMILES: N1(C(=O)CCC(F)(F)F)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)CCC(F)(F)F
• InChI: InChI=1S/C27H26F3NO3/c28-27(29,30)14-13-24(32)31-15-16-34-23-12-11-21(17-22(23)18-31)26(33)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,25-26,33H,13-16,18H2
• InChIKey: WZLLVMXTQYHAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 2,2-diphenyl-1-[4-(4,4,4-trifluorobutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9519353
• LogD (pH = 7.4): 4.9519353
• Log P: 4.9519353
• 摩尔折射率: 123.7976 cm^3
• 极化性: 46.908573 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6