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

• ChemBase编号: 430320
• 分子式: C22H27F3N2O5
• 平均质量: 456.4553896
• 单一同位素质量: 456.18720663
• SMILES: N1(C(=O)CN(Cc2oc(cc2)CO)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: OCc1ccc(o1)CN1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H27F3N2O5/c1-15(2)27-11-20(30-14-16-3-5-17(6-4-16)32-22(23,24)25)10-26(12-21(27)29)9-18-7-8-19(13-28)31-18/h3-8,15,20,28H,9-14H2,1-2H3
• InChIKey: KXECYXCOYRIEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.000162
• LogD (pH = 7.4): 2.96758
• Log P: 3.0161676
• 摩尔折射率: 106.9802 cm^3
• 极化性: 42.222404 Å^3
• 极化表面积: 75.38 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: 4.39
• LOG S: -3.65
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 7