4-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 631533
• 分子式: C22H24F3N3O5
• 平均质量: 467.4382696
• 单一同位素质量: 467.16680554
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H24F3N3O5/c1-15(2)28-12-19(32-14-16-3-5-18(6-4-16)33-22(23,24)25)11-26(13-20(28)29)21(30)17-7-9-27(31)10-8-17/h3-10,15,19H,11-14H2,1-2H3
• InChIKey: WCBSTPQUOQUQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-(4-isopropyl-3-oxo-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl)pyridin-1-ium-1-olate
• 别名: 1-isopropyl-4-(1-oxidoisonicotinoyl)-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.407637
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.682032
• LogD (pH = 7.4): 1.6820359
• Log P: 1.682036
• 摩尔折射率: 109.3804 cm^3
• 极化性: 42.017452 Å^3
• 极化表面积: 86.02 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: 3.24
• LOG S: -3.83
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5