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

• ChemBase编号: 428619
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(CCCOc1c(cccc1C)C)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O4/c1-13-6-4-7-14(2)18(13)28-11-5-10-24(3)21(27)15-8-9-16-17(12-15)23-20(26)19(25)22-16/h4,6-9,12H,5,10-11H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: MJOXHDVGRLCPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6604385
• LogD (pH = 7.4): 2.659485
• Log P: 2.660451
• 摩尔折射率: 109.307 cm^3
• 极化性: 39.697884 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: 1.75
• LOG S: -3.48
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6