N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 846377
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: C1(C(=O)N(Cc2nonc2C)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C13H18N4O3/c1-4-5-17-7-10(6-12(17)18)13(19)16(3)8-11-9(2)14-20-15-11/h4,10H,1,5-8H2,2-3H3
• InChIKey: UUIUCWJMMPLLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0794616
• LogD (pH = 7.4): -1.0794615
• Log P: -1.0794615
• 摩尔折射率: 73.0713 cm^3
• 极化性: 27.163088 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.89
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5