2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 790287
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-16-21-13(2)17(25-16)18(23)20-12-14-6-8-15(9-7-14)19(24)22-10-4-5-11-22/h6-9H,3-5,10-12H2,1-2H3,(H,20,23)
• InChIKey: UYLTXOHOIMYYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.850142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2219548
• LogD (pH = 7.4): 2.222027
• Log P: 2.222028
• 摩尔折射率: 99.7101 cm^3
• 极化性: 37.237522 Å^3
• 极化表面积: 62.3 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: 2.22
• LOG S: -3.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5