N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 732337
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCSc1nncn1C
• InChI: InChI=1S/C14H14N6O3S/c1-20-7-16-19-14(20)24-5-4-15-11(21)8-2-3-9-10(6-8)18-13(23)12(22)17-9/h2-3,6-7H,4-5H2,1H3,(H,15,21)(H,17,22)(H,18,23)
• InChIKey: VLRMSSZBBREJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032056
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29496744
• LogD (pH = 7.4): -0.29578358
• Log P: -0.29482025
• 摩尔折射率: 93.5024 cm^3
• 极化性: 32.69467 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.79
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5