2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 422952
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N(Cc1cnc2c(n1)cccc2)C)N(C)C
• InChI: InChI=1S/C21H24N4O/c1-15-8-7-9-16(12-15)20(24(2)3)21(26)25(4)14-17-13-22-18-10-5-6-11-19(18)23-17/h5-13,20H,14H2,1-4H3
• InChIKey: WLZPVTNIOFKGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(2-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.997805
• LogD (pH = 7.4): 2.5905075
• Log P: 2.8901906
• 摩尔折射率: 102.5702 cm^3
• 极化性: 41.237896 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5