N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 686762
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(c(CNC(=O)c2cc3c(occ3)cc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C21H17N3O3/c1-14-4-6-18(13-23-14)27-21-17(3-2-9-22-21)12-24-20(25)16-5-7-19-15(11-16)8-10-26-19/h2-11,13H,12H2,1H3,(H,24,25)
• InChIKey: GYDPIQDZBYDANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.651406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5849438
• LogD (pH = 7.4): 2.7198787
• Log P: 2.7219288
• 摩尔折射率: 100.3188 cm^3
• 极化性: 39.268166 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5