5-{1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 613080
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: c1(nc(sc1C)C)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H19N3O2S2/c1-9-11(18-10(2)22-9)8-15(20)19-7-3-4-12(19)13-5-6-14(23-13)16(17)21/h5-6,12H,3-4,7-8H2,1-2H3,(H2,17,21)
• InChIKey: SYAOQBQCQHEIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1458204
• LogD (pH = 7.4): 2.150906
• Log P: 2.150971
• 摩尔折射率: 90.8908 cm^3
• 极化性: 34.33474 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4