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

• ChemBase编号: 648068
• 分子式: C19H19F3N2O4
• 平均质量: 396.3603696
• 单一同位素质量: 396.12969176
• SMILES: c12c(noc1CCN(C2)C(=O)CCCC(=O)OC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O4/c1-27-17(26)4-2-3-16(25)24-10-9-15-14(11-24)18(23-28-15)12-5-7-13(8-6-12)19(20,21)22/h5-8H,2-4,9-11H2,1H3
• InChIKey: BDRWHYYAOAIYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5635197
• LogD (pH = 7.4): 2.5635202
• Log P: 2.5635202
• 摩尔折射率: 94.6127 cm^3
• 极化性: 36.212555 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.8
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5