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

• ChemBase编号: 379930
• 分子式: C21H25F3N4O4
• 平均质量: 454.4428096
• 单一同位素质量: 454.18278996
• SMILES: N1(C(=O)CN(C(=O)Cn2cncc2)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)Cn1ccnc1
• InChI: InChI=1S/C21H25F3N4O4/c1-15(2)28-10-18(31-13-16-3-5-17(6-4-16)32-21(22,23)24)9-27(12-20(28)30)19(29)11-26-8-7-25-14-26/h3-8,14-15,18H,9-13H2,1-2H3
• InChIKey: LQJSWBDIKOQDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.418173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5616617
• LogD (pH = 7.4): 2.0260952
• Log P: 2.0854719
• 摩尔折射率: 104.9049 cm^3
• 极化性: 41.29039 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.67
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6