1-(propan-2-yl)-4-[3-(pyrazin-2-yl)propanoyl]-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 532347
• 分子式: C23H27F3N4O4
• 平均质量: 480.4800896
• 单一同位素质量: 480.19844002
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)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)CCc1nccnc1
• InChI: InChI=1S/C23H27F3N4O4/c1-16(2)30-13-20(33-15-17-3-6-19(7-4-17)34-23(24,25)26)12-29(14-22(30)32)21(31)8-5-18-11-27-9-10-28-18/h3-4,6-7,9-11,16,20H,5,8,12-15H2,1-2H3
• InChIKey: DBXLAUAKFSIGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.420387
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.023166
• LogD (pH = 7.4): 2.0231705
• Log P: 2.0231705
• 摩尔折射率: 112.1398 cm^3
• 极化性: 44.479073 Å^3
• 极化表面积: 84.86 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: 3.6
• LOG S: -3.12
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7