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

• ChemBase编号: 543966
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncccc1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1cnc(c1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-22-21(26)18-11-10-16(27-18)13-25-14-24-19(15-7-3-2-4-8-15)20(25)17-9-5-6-12-23-17/h2-12,14H,13H2,1H3,(H,22,26)
• InChIKey: VKNCCLMZBZOQCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5551124
• LogD (pH = 7.4): 2.624988
• Log P: 2.6259692
• 摩尔折射率: 102.0146 cm^3
• 极化性: 41.070496 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.95
• LOG S: -4.33
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5