2,6-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 331203
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H20N4O4/c1-27-19-6-4-16(21(25-19)28-2)20(26)24-11-15-10-14-9-13(3-5-18(14)29-15)17-12-22-7-8-23-17/h3-9,12,15H,10-11H2,1-2H3,(H,24,26)
• InChIKey: YMVIWCPLQLTAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.297564
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.044889
• LogD (pH = 7.4): 2.0448978
• Log P: 2.0448983
• 摩尔折射率: 105.412 cm^3
• 极化性: 41.53357 Å^3
• 极化表面积: 95.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.32
• 极化表面积: 95.46 Å^2
• 可自由旋转的化学键: 4