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

• ChemBase编号: 720920
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H30N2O2/c1-17(2)15-23-14-13-22(12-10-20(23)24)16-19-7-5-18(6-8-19)9-11-21(3,4)25/h5-8,17,25H,10,12-16H2,1-4H3
• InChIKey: SWKJSJHTJXLBFU-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-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-isobutyl-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): 0.73876816
• LogD (pH = 7.4): 2.3828647
• Log P: 2.7464724
• 摩尔折射率: 100.2803 cm^3
• 极化性: 39.471237 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: 2.96
• LOG S: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5