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

• ChemBase编号: 681025
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C(C)C)CCSc1ccccc1)cc2
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CCSc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13(2)23(10-11-27-15-6-4-3-5-7-15)20(26)14-8-9-16-17(12-14)22-19(25)18(24)21-16/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DAWPFZCFRDAENS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.873222
• LogD (pH = 7.4): 2.8722672
• Log P: 2.8732345
• 摩尔折射率: 110.0255 cm^3
• 极化性: 40.36185 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.48
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6