N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 444055
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC(Cn1cncc1)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H21N5O/c1-15-16(2)25-20-12-18(8-9-19(20)24-15)22(28)26-21(13-27-11-10-23-14-27)17-6-4-3-5-7-17/h3-12,14,21H,13H2,1-2H3,(H,26,28)
• InChIKey: ONJKLMGYGMJABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.855804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7960739
• LogD (pH = 7.4): 2.2605548
• Log P: 2.3273022
• 摩尔折射率: 106.8318 cm^3
• 极化性: 42.111263 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5