6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 320361
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C25H29FN2O5/c1-17(2)28-14-21(32-16-18-5-7-19(26)8-6-18)13-27(15-23(28)29)24(30)22-10-9-20(33-22)11-12-25(3,4)31/h5-10,17,21,31H,13-16H2,1-4H3
• InChIKey: MBQQLKLKLWROFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(4-fluorophenyl)methoxy]-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-1-isopropyl-1,4-diazepan-2-one
• 别名: 6-[(4-fluorobenzyl)oxy]-4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.583823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2553494
• LogD (pH = 7.4): 2.2553492
• Log P: 2.2553494
• 摩尔折射率: 119.1443 cm^3
• 极化性: 45.831703 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.31
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6