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

• ChemBase编号: 738288
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C27H34N2O6/c1-19(2)14-28-15-23(34-18-20-7-6-8-22(13-20)33-5)16-29(17-25(28)30)26(31)24-10-9-21(35-24)11-12-27(3,4)32/h6-10,13,19,23,32H,14-18H2,1-5H3
• InChIKey: CYCJEZXEECGEQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4258964
• LogD (pH = 7.4): 2.4258962
• Log P: 2.4258964
• 摩尔折射率: 129.9679 cm^3
• 极化性: 50.488857 Å^3
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.54
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 7