N-ethyl-N-[2-(phenylsulfanyl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 749276
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)N(CCSc2ccccc2)CC)c2nccnc2ccc1
• Canonical SMILES: CCN(C(=O)c1cccc2c1nccn2)CCSc1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-2-22(13-14-24-15-7-4-3-5-8-15)19(23)16-9-6-10-17-18(16)21-12-11-20-17/h3-12H,2,13-14H2,1H3
• InChIKey: VCXZEUPUJRMJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(phenylsulfanyl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(phenylsulfanyl)ethyl]quinoxaline-5-carboxamide
• 别名: N-ethyl-N-[2-(phenylthio)ethyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1241276
• LogD (pH = 7.4): 3.1241312
• Log P: 3.1241314
• 摩尔折射率: 98.1219 cm^3
• 极化性: 38.926292 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6