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

• ChemBase编号: 367354
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-4-12-22-15-14-21(13-10-19(22)23)16-18-7-5-17(6-8-18)9-11-20(2,3)24/h4-8,24H,1,10,12-16H2,2-3H3
• InChIKey: RZSVMQIXCJVEGV-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-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• 别名: 4-allyl-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: 13.715976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5379527
• LogD (pH = 7.4): 1.2293745
• Log P: 2.233419
• 摩尔折射率: 95.6988 cm^3
• 极化性: 37.38842 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: 2.05
• LOG S: -3.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6