2,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]quinoxaline-6-carboxamide

• ChemBase编号: 858770
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H22N4O2/c1-13-6-4-7-19(25)24(13)11-5-10-21-20(26)16-8-9-17-18(12-16)23-15(3)14(2)22-17/h4,6-9,12H,5,10-11H2,1-3H3,(H,21,26)
• InChIKey: CQQZJVHSTPZFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.813468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9671034
• LogD (pH = 7.4): 0.96717954
• Log P: 0.96718055
• 摩尔折射率: 102.266 cm^3
• 极化性: 38.986298 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.58
• LOG S: -3.1
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5