3-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 394885
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H14N6O2S/c20-11-6-15-9-2-1-8(5-10(9)17-11)13(21)14-3-4-22-12-7-16-19-18-12/h1-2,5,7,15H,3-4,6H2,(H,14,21)(H,17,20)(H,16,18,19)
• InChIKey: GHBGRRVYCCRNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5638757
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.36142114
• LogD (pH = 7.4): -0.57732517
• Log P: -0.35776857
• 摩尔折射率: 86.8796 cm^3
• 极化性: 30.808327 Å^3
• 极化表面积: 111.8 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: 4
• Log P: 0.24
• LOG S: -3.04
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5