2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine

• ChemBase编号: 732873
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: c12c(noc2CCN(C(=O)c2ncc(nc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N4O2/c1-10-7-22-15(8-21-10)18(25)24-5-4-16-12(9-24)17(23-26-16)11-2-3-13(19)14(20)6-11/h2-3,6-8H,4-5,9H2,1H3
• InChIKey: SZCLTEANQLTMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• 别名: 3-(3,4-difluorophenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-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): 1.4917984
• LogD (pH = 7.4): 1.4918001
• Log P: 1.4918001
• 摩尔折射率: 89.3846 cm^3
• 极化性: 33.875294 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.97
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2