N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 762844
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(n(ccn1)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1nccn1C
• InChI: InChI=1S/C15H17N5O2/c1-20-8-7-16-14(20)15(21)17-6-5-13-18-11-4-3-10(22-2)9-12(11)19-13/h3-4,7-9H,5-6H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: URQHFURXGSGNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-methylimidazole-2-carboxamide
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33070216
• LogD (pH = 7.4): 0.68611777
• Log P: 0.6935523
• 摩尔折射率: 81.3745 cm^3
• 极化性: 31.85728 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5