N-[2-(cyclohexylsulfanyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 359333
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCSC1CCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCSC1CCCCC1
• InChI: InChI=1S/C19H25N3OS/c1-13-14(2)22-18-12-15(8-9-17(18)21-13)19(23)20-10-11-24-16-6-4-3-5-7-16/h8-9,12,16H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: CIGHQWXCFSKFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.98
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.83

JChem

• 摩尔折射率: 98.847 cm^3
• 极化性: 39.49329 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.802796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0201418
• LogD (pH = 7.4): 3.020218
• Log P: 3.0202188