1-cyclohexyl-6-hydroxy-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 561815
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1ccc(C#CC(O)(C)C)cc1)C1CCCCC1
• Canonical SMILES: OC1CN(Cc2ccc(cc2)C#CC(O)(C)C)CC(=O)N(C1)C1CCCCC1
• InChI: InChI=1S/C23H32N2O3/c1-23(2,28)13-12-18-8-10-19(11-9-18)14-24-15-21(26)16-25(22(27)17-24)20-6-4-3-5-7-20/h8-11,20-21,26,28H,3-7,14-17H2,1-2H3
• InChIKey: IYVGEOCMKYYIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.649189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1582923
• LogD (pH = 7.4): 2.3455148
• Log P: 2.434092
• 摩尔折射率: 108.8134 cm^3
• 极化性: 43.03884 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.75
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5