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

• ChemBase编号: 566655
• 分子式: C21H23F3N4O4
• 平均质量: 452.4269296
• 单一同位素质量: 452.1671399
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(c1nccnc1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C21H23F3N4O4/c1-14(2)28-11-17(31-13-15-3-5-16(6-4-15)32-21(22,23)24)10-27(12-19(28)29)20(30)18-9-25-7-8-26-18/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: UTQLDFPNZSUTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.405527
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1103706
• LogD (pH = 7.4): 2.1103709
• Log P: 2.1103709
• 摩尔折射率: 103.5392 cm^3
• 极化性: 40.657204 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.79
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5