6-(1-benzofuran-2-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 580321
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(oc2c(c1)cccc2)c1ncc(C(=O)N(Cc2n(ccn2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cc2c(o1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C21H20N4O2/c1-3-25(14-20-22-10-11-24(20)2)21(26)16-8-9-17(23-13-16)19-12-15-6-4-5-7-18(15)27-19/h4-13H,3,14H2,1-2H3
• InChIKey: CBMHHKUAHXFOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzofuran-2-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzofuran-2-yl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(1-benzofuran-2-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8768247
• LogD (pH = 7.4): 2.4077587
• Log P: 2.4254196
• 摩尔折射率: 102.7954 cm^3
• 极化性: 41.318035 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5