3-({[(dimethylcarbamoyl)methyl](methyl)amino}methyl)-N-(quinoxalin-6-yl)benzamide

• ChemBase编号: 838562
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1cc2nccnc2cc1)c1cc(CN(CC(=O)N(C)C)C)ccc1
• Canonical SMILES: CN(CC(=O)N(C)C)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H23N5O2/c1-25(2)20(27)14-26(3)13-15-5-4-6-16(11-15)21(28)24-17-7-8-18-19(12-17)23-10-9-22-18/h4-12H,13-14H2,1-3H3,(H,24,28)
• InChIKey: VEZVXOIFZWOXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethylcarbamoyl)methyl](methyl)amino}methyl)-N-(quinoxalin-6-yl)benzamide
• IUPAC传统名: 3-({[(dimethylcarbamoyl)methyl](methyl)amino}methyl)-N-(quinoxalin-6-yl)benzamide
• 别名: 3-{[[2-(dimethylamino)-2-oxoethyl](methyl)amino]methyl}-N-quinoxalin-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.218616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26083788
• LogD (pH = 7.4): 1.3777103
• Log P: 1.4507527
• 摩尔折射率: 109.2268 cm^3
• 极化性: 42.44737 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6