N-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-2-methylphenyl}pyridine-3-carboxamide

• ChemBase编号: 851480
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(c(nc2c1cccc2)CO)c1cc(c(NC(=O)c2cnccc2)cc1)C
• Canonical SMILES: OCc1nc2c(n1c1ccc(c(c1)C)NC(=O)c1cccnc1)cccc2
• InChI: InChI=1S/C21H18N4O2/c1-14-11-16(25-19-7-3-2-6-18(19)23-20(25)13-26)8-9-17(14)24-21(27)15-5-4-10-22-12-15/h2-12,26H,13H2,1H3,(H,24,27)
• InChIKey: NLUDVSRPDHQDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-2-methylphenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-2-methylphenyl}pyridine-3-carboxamide
• 别名: N-{4-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-2-methylphenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.319028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.807164
• LogD (pH = 7.4): 2.8342342
• Log P: 2.834589
• 摩尔折射率: 114.5228 cm^3
• 极化性: 40.87039 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4