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

• ChemBase编号: 438032
• 分子式: C21H27F3N2O4
• 平均质量: 428.4452896
• 单一同位素质量: 428.19229201
• SMILES: N1(C(=O)CN(C(=O)CC2CC2)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H27F3N2O4/c1-14(2)26-11-18(10-25(12-20(26)28)19(27)9-15-3-4-15)29-13-16-5-7-17(8-6-16)30-21(22,23)24/h5-8,14-15,18H,3-4,9-13H2,1-2H3
• InChIKey: RUUBVESTFPDTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.42039
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2740886
• LogD (pH = 7.4): 3.2740886
• Log P: 3.2740886
• 摩尔折射率: 99.5288 cm^3
• 极化性: 39.624054 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6