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

• ChemBase编号: 437236
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H30N2O2/c1-20-6-4-5-7-23(20)19-27-17-16-26(15-13-24(27)28)18-22-10-8-21(9-11-22)12-14-25(2,3)29/h4-11,29H,13,15-19H2,1-3H3
• InChIKey: NQZOLJROAPZKJX-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-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-(2-methylbenzyl)-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): 1.6736948
• LogD (pH = 7.4): 3.3406575
• Log P: 3.7400637
• 摩尔折射率: 116.1899 cm^3
• 极化性: 45.31714 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: 3.43
• LOG S: -4.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6