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

• ChemBase编号: 616057
• 分子式: C21H27F3N4O3
• 平均质量: 440.4592896
• 单一同位素质量: 440.2035254
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(CC1=O)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C21H27F3N4O3/c1-14(2)28-9-18(8-27(11-20(28)29)10-19-15(3)25-13-26-19)30-12-16-4-6-17(7-5-16)31-21(22,23)24/h4-7,13-14,18H,8-12H2,1-3H3,(H,25,26)
• InChIKey: DQKJDCGBOANEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.055316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4207844
• LogD (pH = 7.4): 2.6606126
• Log P: 2.736171
• 摩尔折射率: 105.3197 cm^3
• 极化性: 41.424076 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.85
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6