4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 363642
• 分子式: C17H13F3N4O3
• 平均质量: 378.3053296
• 单一同位素质量: 378.09397496
• SMILES: c12c(noc2CCN(C(=O)c2[nH]c(=O)[nH]c2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O3/c18-17(19,20)10-3-1-9(2-4-10)14-11-8-24(6-5-13(11)27-23-14)15(25)12-7-21-16(26)22-12/h1-4,7H,5-6,8H2,(H2,21,22,26)
• InChIKey: LWFXHLNSSJFNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.122388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6311953
• LogD (pH = 7.4): 1.623757
• Log P: 1.6312916
• 摩尔折射率: 89.3555 cm^3
• 极化性: 33.20617 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.0
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2