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

• ChemBase编号: 422692
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12c(noc2CCN(C1)C(C(=O)NC(C)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-11(2)23-18(26)12(3)25-9-8-16-15(10-25)17(24-27-16)13-4-6-14(7-5-13)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3,(H,23,26)
• InChIKey: JVYZKFNEFGRWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0239725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.742871
• LogD (pH = 7.4): 3.038432
• Log P: 3.1581643
• 摩尔折射率: 96.5429 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4