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

• ChemBase编号: 542862
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c12c(noc2CCN(C(=O)c2ncc(nc2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N4O4/c1-11-7-21-14(8-20-11)19(24)23-5-4-15-13(9-23)18(22-27-15)12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8H,4-5,9-10H2,1H3
• InChIKey: UAOKMUUCCAFXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• 别名: 3-(1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.829628
• LogD (pH = 7.4): 0.8296297
• Log P: 0.8296297
• 摩尔折射率: 94.7187 cm^3
• 极化性: 36.956135 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.52
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 2