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

• ChemBase编号: 382588
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2NC(=O)CNc2cc1)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C14H16N6O2S/c1-20-8-17-19-14(20)23-5-4-15-13(22)9-2-3-10-11(6-9)18-12(21)7-16-10/h2-3,6,8,16H,4-5,7H2,1H3,(H,15,22)(H,18,21)
• InChIKey: NJLMTHYVQAWLIQ-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}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.54149854
• LogD (pH = 7.4): -0.54136646
• Log P: -0.54136336
• 摩尔折射率: 93.1229 cm^3
• 极化性: 32.576916 Å^3
• 极化表面积: 100.94 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: 0.25
• LOG S: -3.15
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5