4-methyl-3-oxo-N-[3-(phenylsulfanyl)propyl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 479405
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCCCSc1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-22-16-11-6-5-10-15(16)21-17(19(22)24)18(23)20-12-7-13-25-14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3,(H,20,23)
• InChIKey: OIICETYFVWEGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-[3-(phenylsulfanyl)propyl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-[3-(phenylsulfanyl)propyl]quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-[3-(phenylthio)propyl]-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8554688
• LogD (pH = 7.4): 2.8554685
• Log P: 2.8554688
• 摩尔折射率: 102.3468 cm^3
• 极化性: 38.237682 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6