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

• ChemBase编号: 721626
• 分子式: C14H12N4O3S
• 平均质量: 316.33508
• 单一同位素质量: 316.06301126
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCc1ncsc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1cscn1
• InChI: InChI=1S/C14H12N4O3S/c19-12(15-4-3-9-6-22-7-16-9)8-1-2-10-11(5-8)18-14(21)13(20)17-10/h1-2,5-7H,3-4H2,(H,15,19)(H,17,20)(H,18,21)
• InChIKey: VINBVOGBVKNJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032085
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.40737203
• LogD (pH = 7.4): 0.4067081
• Log P: 0.4076733
• 摩尔折射率: 82.9085 cm^3
• 极化性: 29.691467 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.33
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4