N-[(3-methylphenyl)methyl]-2,3-dioxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 857768
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)23(11-14-6-4-5-13(3)9-14)20(26)15-7-8-16-17(10-15)22-19(25)18(24)21-16/h4-10,12H,11H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: VTNHSFRRJKIASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2,3-dioxo-N-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.029172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.940864
• LogD (pH = 7.4): 2.9399083
• Log P: 2.9408762
• 摩尔折射率: 102.6282 cm^3
• 极化性: 37.23504 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4