N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}quinoxaline-5-carboxamide

• ChemBase编号: 591759
• 分子式: C20H15N5O2S
• 平均质量: 389.4304
• 单一同位素质量: 389.09464575
• SMILES: C(=O)(c1c2nccnc2ccc1)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1cccc2c1nccn2)Nc1nccs1
• InChI: InChI=1S/C20H15N5O2S/c1-12-13(18(26)25-20-23-10-11-28-20)4-2-6-15(12)24-19(27)14-5-3-7-16-17(14)22-9-8-21-16/h2-11H,1H3,(H,24,27)(H,23,25,26)
• InChIKey: GDPRNPAXKBRWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}quinoxaline-5-carboxamide
• 别名: N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.418134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3393083
• LogD (pH = 7.4): 3.3392725
• Log P: 3.339312
• 摩尔折射率: 108.2403 cm^3
• 极化性: 40.831074 Å^3
• 极化表面积: 96.87 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.55
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4