N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 598438
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cc2nc([nH]c2cc1)CO)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10(17-22-12-4-2-3-5-13(12)23-17)19-18(25)11-6-7-14-15(8-11)21-16(9-24)20-14/h2-8,10,24H,9H2,1H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: QAKXXQUVHAUYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.621292
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1709787
• LogD (pH = 7.4): 1.2903367
• Log P: 1.292299
• 摩尔折射率: 92.4305 cm^3
• 极化性: 37.533974 Å^3
• 极化表面积: 106.69 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: 4
• Log P: 1.05
• LOG S: -3.65
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 4