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

• ChemBase编号: 659652
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H29FN2O3/c1-25(2,30)13-11-20-3-5-21(6-4-20)19-27-14-12-24(29)28(16-15-27)17-18-31-23-9-7-22(26)8-10-23/h3-10,30H,12,14-19H2,1-2H3
• InChIKey: LULKCTZAHOQHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-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: 13.715975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6746208
• LogD (pH = 7.4): 2.448559
• Log P: 3.2889206
• 摩尔折射率: 117.3047 cm^3
• 极化性: 45.708138 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: 3.8
• LOG S: -4.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8