1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 462268
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H27F3N2O2/c1-24(2,32)12-10-19-6-8-20(9-7-19)17-29-13-11-23(31)30(15-14-29)18-21-4-3-5-22(16-21)25(26,27)28/h3-9,16,32H,11,13-15,17-18H2,1-2H3
• InChIKey: SRRQEPSWCJWXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0921059
• LogD (pH = 7.4): 3.7381084
• Log P: 4.1044908
• 摩尔折射率: 117.1224 cm^3
• 极化性: 44.493996 Å^3
• 极化表面积: 43.78 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: 3.86
• LOG S: -5.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6