2-(hydroxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 480931
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1c([nH]c2c1cc(C(=O)NC(c1ccncc1)c1ccccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-13-19-23-17-7-6-16(12-18(17)24-19)21(27)25-20(14-4-2-1-3-5-14)15-8-10-22-11-9-15/h1-12,20,26H,13H2,(H,23,24)(H,25,27)
• InChIKey: RDALNBKVAYQIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.698876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8126677
• LogD (pH = 7.4): 1.9287741
• Log P: 1.9306779
• 摩尔折射率: 101.825 cm^3
• 极化性: 40.06733 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.94
• LOG S: -2.17
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5