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

• ChemBase编号: 619371
• 分子式: C19H15F3N4O2
• 平均质量: 388.3432096
• 单一同位素质量: 388.1147104
• SMILES: c12c(noc2CCN(C(=O)c2ncc(nc2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c1-11-8-24-15(9-23-11)18(27)26-7-6-16-14(10-26)17(25-28-16)12-2-4-13(5-3-12)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: RHYQFUCKTFKUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrazine
• 别名: 5-[(5-methyl-2-pyrazinyl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.084243
• LogD (pH = 7.4): 2.0842447
• Log P: 2.0842447
• 摩尔折射率: 94.9255 cm^3
• 极化性: 35.557434 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.8
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2