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

• ChemBase编号: 491920
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c1-13-3-2-9-24-17(13)12-26-10-8-18-16(11-26)19(25-27-18)14-4-6-15(7-5-14)20(21,22)23/h2-7,9H,8,10-12H2,1H3
• InChIKey: ONHWMUYUUYIZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-2-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)pyridine
• 别名: 5-[(3-methylpyridin-2-yl)methyl]-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): 2.6311393
• LogD (pH = 7.4): 3.9086401
• Log P: 4.0229945
• 摩尔折射率: 97.0528 cm^3
• 极化性: 36.75419 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.9
• LOG S: -2.09
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3