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

• ChemBase编号: 530765
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O2/c1-12(2)23-17(26)8-10-25-9-7-16-15(11-25)18(24-27-16)13-3-5-14(6-4-13)19(20,21)22/h3-6,12H,7-11H2,1-2H3,(H,23,26)
• InChIKey: XZOVFBCUPOESPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23162028
• LogD (pH = 7.4): 2.0051012
• Log P: 2.8264127
• 摩尔折射率: 96.7484 cm^3
• 极化性: 36.773182 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.1
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5