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

• ChemBase编号: 826673
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N(Cc2noc(c2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1noc(c1)C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-11-7-13(16-22-11)10-18(4)15(21)12-8-14(20)19(9-12)6-5-17(2)3/h7,12H,5-6,8-10H2,1-4H3
• InChIKey: UVMZJGDMJVFWOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.67
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -1.27

JChem

• 摩尔折射率: 83.5573 cm^3
• 极化性: 31.597666 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8028524
• LogD (pH = 7.4): -2.047537
• Log P: -0.9481755