N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 729374
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H16ClN5O/c1-10-11(2)23-16-7-12(3-5-14(16)22-10)19(26)21-9-18-24-15-6-4-13(20)8-17(15)25-18/h3-8H,9H2,1-2H3,(H,21,26)(H,24,25)
• InChIKey: SQMPJVLTCNPGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.1130705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.211191
• LogD (pH = 7.4): 2.3223658
• Log P: 2.3240776
• 摩尔折射率: 98.2634 cm^3
• 极化性: 40.031796 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3