2-[methyl(quinoxalin-2-ylmethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 345958
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(NC(=O)CN(Cc2nc3c(nc2)cccc3)C)c(C(C)C)cccc1C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)18-9-7-8-16(3)22(18)25-21(27)14-26(4)13-17-12-23-19-10-5-6-11-20(19)24-17/h5-12,15H,13-14H2,1-4H3,(H,25,27)
• InChIKey: MSSGPAHVVGSRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(quinoxalin-2-ylmethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-[methyl(quinoxalin-2-ylmethyl)amino]acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-[methyl(quinoxalin-2-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.651407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.612977
• LogD (pH = 7.4): 3.985087
• Log P: 3.9926627
• 摩尔折射率: 109.0648 cm^3
• 极化性: 42.996357 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: 2.55
• LOG S: -4.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6