2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 508479
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2cc3cc(oc3cc2)C)cc1
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-11-18-12-17(5-8-20(18)26-14)21(25)23-13-16-3-6-19(7-4-16)24-10-9-22-15(24)2/h3-12H,13H2,1-2H3,(H,23,25)
• InChIKey: UAEBHNILBBUHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.857547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0647619
• LogD (pH = 7.4): 2.8827314
• Log P: 3.0169492
• 摩尔折射率: 111.0256 cm^3
• 极化性: 39.605385 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.02
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4