1-[2-(dimethylamino)ethyl]-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase编号: 730633
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-13-17(14-7-5-4-6-8-14)20-18(19-13)15-11-16(23)22(12-15)10-9-21(2)3/h4-8,15H,9-12H2,1-3H3,(H,19,20)
• InChIKey: LFPGFODMRFDUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-(4-methyl-5-phenyl-3H-imidazol-2-yl)pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.510289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9282116
• LogD (pH = 7.4): 0.36108702
• Log P: 1.4751865
• 摩尔折射率: 91.9833 cm^3
• 极化性: 36.614536 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5