N,2,3-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 667012
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)N(CCc1c(ncs1)C)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H20N4OS/c1-11-12(2)21-16-9-14(5-6-15(16)20-11)18(23)22(4)8-7-17-13(3)19-10-24-17/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: APWNAHVTILVCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: N,2,3-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoxaline-6-carboxamide
• 别名: N,2,3-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.795144
• LogD (pH = 7.4): 1.7955427
• Log P: 1.7955478
• 摩尔折射率: 94.5672 cm^3
• 极化性: 37.061848 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4