N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 395805
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)13-5-3-12(4-6-13)17-15-11-25(8-7-16(15)28-24-17)18(26)23-10-14-2-1-9-27-14/h1-6,9H,7-8,10-11H2,(H,23,26)
• InChIKey: MLZZOWNTNLRBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• 别名: N-(2-furylmethyl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.298527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8230448
• LogD (pH = 7.4): 2.8230445
• Log P: 2.823045
• 摩尔折射率: 94.9262 cm^3
• 极化性: 35.65568 Å^3
• 极化表面积: 71.51 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: 3.19
• LOG S: -5.81
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 3