N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 789780
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc(sc1)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H20N4OS/c1-4-21(17(22)15-10-23-12(3)18-15)8-7-16-19-13-6-5-11(2)9-14(13)20-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)
• InChIKey: MEHNDSDGXHJVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-2-methyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1900754
• LogD (pH = 7.4): 2.6199203
• Log P: 2.630086
• 摩尔折射率: 91.5462 cm^3
• 极化性: 35.743073 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5