4-(2-methylpropanoyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 332920
• 分子式: C20H27F3N2O4
• 平均质量: 416.4345896
• 单一同位素质量: 416.19229201
• SMILES: N1(C(=O)C(C)C)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C)C
• InChI: InChI=1S/C20H27F3N2O4/c1-13(2)19(27)24-9-17(10-25(14(3)4)18(26)11-24)28-12-15-5-7-16(8-6-15)29-20(21,22)23/h5-8,13-14,17H,9-12H2,1-4H3
• InChIKey: PBWPXQJRYIVATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.420021
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.549213
• LogD (pH = 7.4): 3.5492132
• Log P: 3.5492132
• 摩尔折射率: 96.7559 cm^3
• 极化性: 38.508743 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.88
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4