2-methyl-4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)phenol

• ChemBase编号: 734584
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: c12c(noc1CCN(C2)Cc1cc(c(cc1)O)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1ccc(cc1C)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O2/c1-13-10-14(2-7-18(13)27)11-26-9-8-19-17(12-26)20(25-28-19)15-3-5-16(6-4-15)21(22,23)24/h2-7,10,27H,8-9,11-12H2,1H3
• InChIKey: DFNUYBHNVCNHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC传统名: 2-methyl-4-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)phenol
• 别名: 2-methyl-4-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.853747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.602439
• LogD (pH = 7.4): 4.3258286
• Log P: 4.8556294
• 摩尔折射率: 101.7128 cm^3
• 极化性: 38.259995 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.57
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3