4-[(2-chlorophenyl)methyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 380631
• 分子式: C24H27ClN2O2
• 平均质量: 410.93638
• 单一同位素质量: 410.17610579
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H27ClN2O2/c1-24(2,29)13-11-19-7-9-20(10-8-19)17-26-14-12-23(28)27(16-15-26)18-21-5-3-4-6-22(21)25/h3-10,29H,12,14-18H2,1-2H3
• InChIKey: MRMYSAZEHROYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-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): 1.8687494
• LogD (pH = 7.4): 3.4934647
• Log P: 3.8306868
• 摩尔折射率: 115.9535 cm^3
• 极化性: 45.39769 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: 3.69
• LOG S: -4.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6