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

• ChemBase编号: 846838
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c12c(noc2CCN(C1)C(C(=O)OC)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C18H19F3N2O3/c1-3-14(17(24)25-2)23-9-8-15-13(10-23)16(22-26-15)11-4-6-12(7-5-11)18(19,20)21/h4-7,14H,3,8-10H2,1-2H3
• InChIKey: VQJISZMPBRPUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8000007
• LogD (pH = 7.4): 3.6054862
• Log P: 3.6364644
• 摩尔折射率: 89.9497 cm^3
• 极化性: 34.533257 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.98
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5