1-[2-(dimethylamino)ethyl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 820506
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C1)CCN(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-18(2)4-5-19-8-10(6-13(19)20)14(21)15-7-12-16-11(9-23-3)17-22-12/h10H,4-9H2,1-3H3,(H,15,21)
• InChIKey: CSOANULCVKZHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.596938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.579502
• LogD (pH = 7.4): -1.7967764
• Log P: -0.69697493
• 摩尔折射率: 89.6388 cm^3
• 极化性: 33.904106 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.86
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8