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

• ChemBase编号: 430730
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c12c(noc1CCN(C2)CCC1N(CCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN1CCCC1CCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-25-10-2-3-16(25)8-11-26-12-9-18-17(13-26)19(24-27-18)14-4-6-15(7-5-14)20(21,22)23/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: OAOKIILEDPEIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5711539
• LogD (pH = 7.4): 0.9224531
• Log P: 3.4654691
• 摩尔折射率: 100.1738 cm^3
• 极化性: 38.13542 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 3.3
• LOG S: -3.78
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4