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

• ChemBase编号: 781200
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCOc1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H30N2O3/c1-25(2,29)14-12-21-8-10-22(11-9-21)20-26-15-13-24(28)27(17-16-26)18-19-30-23-6-4-3-5-7-23/h3-11,29H,13,15-20H2,1-2H3
• InChIKey: QNIFMZOBVUDMJD-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-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5319189
• LogD (pH = 7.4): 2.3058572
• Log P: 3.1462188
• 摩尔折射率: 117.0883 cm^3
• 极化性: 46.059303 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8