2,3-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 383437
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(snn1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H19N5OS/c1-9(2)16-15(24-22-21-16)8-18-17(23)12-5-6-13-14(7-12)20-11(4)10(3)19-13/h5-7,9H,8H2,1-4H3,(H,18,23)
• InChIKey: OEJFOQIKMYHVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.488511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4566
• LogD (pH = 7.4): 2.4566765
• Log P: 2.4566774
• 摩尔折射率: 93.0961 cm^3
• 极化性: 36.22164 Å^3
• 极化表面积: 80.66 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: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4