1-[2-(dimethylamino)ethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 583503
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CC(C(=O)NCc2noc(c2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C14H22N4O3/c1-10-6-12(16-21-10)8-15-14(20)11-7-13(19)18(9-11)5-4-17(2)3/h6,11H,4-5,7-9H2,1-3H3,(H,15,20)
• InChIKey: LVDJBZGDLKPEBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0265284
• LogD (pH = 7.4): -2.2712133
• Log P: -1.1718515
• 摩尔折射率: 78.6606 cm^3
• 极化性: 29.767075 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.32
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6