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

• ChemBase编号: 403017
• 分子式: C22H24F3N3O4
• 平均质量: 451.4388696
• 单一同位素质量: 451.17189092
• SMILES: N1(C(=O)c2ccncc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: O=C(c1ccncc1)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H24F3N3O4/c1-15(2)28-12-19(31-14-16-3-5-18(6-4-16)32-22(23,24)25)11-27(13-20(28)29)21(30)17-7-9-26-10-8-17/h3-10,15,19H,11-14H2,1-2H3
• InChIKey: KXOFADQLCMGENH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.407639
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9394634
• LogD (pH = 7.4): 2.9421585
• Log P: 2.942193
• 摩尔折射率: 106.0681 cm^3
• 极化性: 41.470383 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.23
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5