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

• ChemBase编号: 314158
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(noc2CCN(C1)c1nc(C(=O)N)cnc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C18H17N5O3/c1-25-12-4-2-3-11(7-12)17-13-10-23(6-5-15(13)26-22-17)16-9-20-8-14(21-16)18(19)24/h2-4,7-9H,5-6,10H2,1H3,(H2,19,24)
• InChIKey: CGMUVXRBLFCYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(3-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.172501
• LogD (pH = 7.4): 1.1725047
• Log P: 1.1725041
• 摩尔折射率: 95.7722 cm^3
• 极化性: 36.294735 Å^3
• 极化表面积: 107.37 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4