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

• ChemBase编号: 841824
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1c(noc1CN(C(=O)c1cc2nc([nH]c2cc1)CO)C)c1ncccc1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H16N6O3/c1-24(9-16-22-17(23-27-16)13-4-2-3-7-19-13)18(26)11-5-6-12-14(8-11)21-15(10-25)20-12/h2-8,25H,9-10H2,1H3,(H,20,21)
• InChIKey: MTGWNTNRUJDJGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.691361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1639565
• LogD (pH = 7.4): 1.1750964
• Log P: 1.1754336
• 摩尔折射率: 107.4211 cm^3
• 极化性: 37.728283 Å^3
• 极化表面积: 121.03 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: 7
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 121.03 Å^2
• 可自由旋转的化学键: 5