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

• ChemBase编号: 765264
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C19H24N4OS/c1-4-6-18-22-16(12-25-18)19(24)23(5-2)10-9-17-20-14-8-7-13(3)11-15(14)21-17/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,21)
• InChIKey: QZZIKUUGXQZNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-propyl-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): 3.3351808
• LogD (pH = 7.4): 3.7650247
• Log P: 3.7751904
• 摩尔折射率: 100.7741 cm^3
• 极化性: 39.42642 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7