N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide

• ChemBase编号: 629281
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(cnc2c1cccc2)CN(CCC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C21H24N4O/c1-15-8-9-16(2)20(12-15)24-21(26)10-11-25(3)14-17-13-22-18-6-4-5-7-19(18)23-17/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,26)
• InChIKey: YUYJGAJNPQXBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[methyl(quinoxalin-2-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.304606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5777402
• LogD (pH = 7.4): 3.1836758
• Log P: 3.4980876
• 摩尔折射率: 104.6146 cm^3
• 极化性: 41.150955 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6