N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 716044
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CCOc1c(CC)cccc1)C)cc2
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C20H21N3O4/c1-3-13-6-4-5-7-17(13)27-11-10-23(2)20(26)14-8-9-15-16(12-14)22-19(25)18(24)21-15/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: UAQJERYLPWIHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.029981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5316262
• LogD (pH = 7.4): 2.5306723
• Log P: 2.5316384
• 摩尔折射率: 104.0014 cm^3
• 极化性: 37.935753 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6