N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 820844
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(Cc1cc3c(CN(C3)C)cc1)C)cc2
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C20H20N4O3/c1-23-10-14-4-3-12(7-15(14)11-23)9-24(2)20(27)13-5-6-16-17(8-13)22-19(26)18(25)21-16/h3-8H,9-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: BJLNQEXJHIWBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.031821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8454172
• LogD (pH = 7.4): 0.8621305
• Log P: 1.346696
• 摩尔折射率: 105.5169 cm^3
• 极化性: 38.107384 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.0
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3