1-ethyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 685409
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C15H24N4O2/c1-4-19-11-12(10-14(19)20)15(21)18(3)8-5-6-13-16-7-9-17(13)2/h7,9,12H,4-6,8,10-11H2,1-3H3
• InChIKey: KFULBJBVBUOXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2851061
• LogD (pH = 7.4): -0.59009546
• Log P: -0.55154425
• 摩尔折射率: 80.8502 cm^3
• 极化性: 30.871183 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.81
• LOG S: -1.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6