4-[5-(methoxymethyl)furan-2-carbonyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 523568
• 分子式: C23H27F3N2O6
• 平均质量: 484.4654896
• 单一同位素质量: 484.18212125
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H27F3N2O6/c1-15(2)28-11-19(32-13-16-4-6-17(7-5-16)34-23(24,25)26)10-27(12-21(28)29)22(30)20-9-8-18(33-20)14-31-3/h4-9,15,19H,10-14H2,1-3H3
• InChIKey: RNSSPHHUJRKZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-[5-(methoxymethyl)furan-2-carbonyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[5-(methoxymethyl)-2-furoyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.404902
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.01589
• LogD (pH = 7.4): 3.01589
• Log P: 3.01589
• 摩尔折射率: 112.0605 cm^3
• 极化性: 43.7154 Å^3
• 极化表面积: 81.45 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: 0
• Log P: 4.15
• LOG S: -3.57
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 6