2-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 852194
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(C1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C18H20N2O3S/c1-3-15-19-11(2)16(24-15)17(21)20-9-8-12(10-20)13-6-4-5-7-14(13)18(22)23/h4-7,12H,3,8-10H2,1-2H3,(H,22,23)
• InChIKey: ARTUJEBQGBRDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8814068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9530509
• LogD (pH = 7.4): -0.6449968
• Log P: 2.5795984
• 摩尔折射率: 92.9452 cm^3
• 极化性: 34.91307 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4