N-methyl-2,3-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 466335
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CCOc1c(CC=C)cccc1)C)cc2
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C21H21N3O4/c1-3-6-14-7-4-5-8-18(14)28-12-11-24(2)21(27)15-9-10-16-17(13-15)23-20(26)19(25)22-16/h3-5,7-10,13H,1,6,11-12H2,2H3,(H,22,25)(H,23,26)
• InChIKey: RYVJAUVDZKTJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,3-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-methyl-2,3-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(2-allylphenoxy)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): 2.6722069
• LogD (pH = 7.4): 2.671253
• Log P: 2.6722193
• 摩尔折射率: 108.6465 cm^3
• 极化性: 39.598896 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7