N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 834964
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1nc(sc1CNC(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H17N5OS/c1-4-14-20-21-15(23-14)8-17-16(22)11-5-6-12-13(7-11)19-10(3)9(2)18-12/h5-7H,4,8H2,1-3H3,(H,17,22)
• InChIKey: DLHLXXPZRYYBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0323428
• LogD (pH = 7.4): 1.0324203
• Log P: 1.0324214
• 摩尔折射率: 88.9469 cm^3
• 极化性: 34.37217 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: 1.39
• LOG S: -2.77
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4