2-(methylsulfanyl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 772874
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(nc(sc1)SC)C(=O)NCC1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2S2/c1-22-16-18-13(10-23-16)15(21)17-8-11-7-14(20)19(9-11)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,17,21)
• InChIKey: HTMPCTIOMPOVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1951256
• LogD (pH = 7.4): 2.1951256
• Log P: 2.1951256
• 摩尔折射率: 92.0741 cm^3
• 极化性: 35.174614 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: 1.62
• LOG S: -3.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5