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

• ChemBase编号: 497709
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H27FN2O2/c1-24(2,29)12-10-19-6-8-20(9-7-19)17-26-13-11-23(28)27(15-14-26)18-21-4-3-5-22(25)16-21/h3-9,16,29H,11,13-15,17-18H2,1-2H3
• InChIKey: NCJSUQPDAHNOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)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): 1.3779187
• LogD (pH = 7.4): 3.0152762
• Log P: 3.3693442
• 摩尔折射率: 111.3651 cm^3
• 极化性: 43.181168 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6