2,6-dimethoxy-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 368097
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C21H20N4O4/c1-27-17-8-7-16(21(25-17)28-2)20(26)24-12-14-11-13-5-3-6-15(18(13)29-14)19-22-9-4-10-23-19/h3-10,14H,11-12H2,1-2H3,(H,24,26)
• InChIKey: HVISJOUSYPSSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{[7-(2-pyrimidinyl)-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): 2.7293603
• LogD (pH = 7.4): 2.729377
• Log P: 2.7293777
• 摩尔折射率: 117.037 cm^3
• 极化性: 40.8791 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: -5.16
• 极化表面积: 95.46 Å^2
• 可自由旋转的化学键: 4