6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide

• ChemBase编号: 558950
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(noc2CCN(C1)c1nc(C(=O)N)cnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H17N5O2/c22-21(27)17-10-23-11-19(24-17)26-9-8-18-16(12-26)20(25-28-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,10-11H,8-9,12H2,(H2,22,27)
• InChIKey: CDVSEGOYAVJVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3196492
• LogD (pH = 7.4): 2.3196528
• Log P: 2.319652
• 摩尔折射率: 105.7592 cm^3
• 极化性: 41.269207 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3