1-ethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 628490
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CN(C(=O)C1)CC)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC(=O)C1CN(C(=O)C1)CC
• InChI: InChI=1S/C15H23N3O2S/c1-4-6-13-17-10(3)12(21-13)8-16-15(20)11-7-14(19)18(5-2)9-11/h11H,4-9H2,1-3H3,(H,16,20)
• InChIKey: ISXRUCXUPGVFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.273088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7103074
• LogD (pH = 7.4): 0.7114898
• Log P: 0.7115049
• 摩尔折射率: 82.5732 cm^3
• 极化性: 31.768734 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6