N-[2-(2,5-dimethylphenoxy)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 364442
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCOc1c(ccc(c1)C)C)cc2
• Canonical SMILES: Cc1ccc(c(c1)OCCNC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C19H19N3O4/c1-11-3-4-12(2)16(9-11)26-8-7-20-17(23)13-5-6-14-15(10-13)22-19(25)18(24)21-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: FCIQCTNFJNBCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.031958
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.376803
• LogD (pH = 7.4): 2.3758533
• Log P: 2.376815
• 摩尔折射率: 99.5449 cm^3
• 极化性: 36.026794 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5