4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 454369
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1c(C2CN(C(=O)C2)CC=C)[nH]cc1c1ccc(cc1)CC
• Canonical SMILES: C=CCN1CC(CC1=O)c1[nH]cc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C18H21N3O/c1-3-9-21-12-15(10-17(21)22)18-19-11-16(20-18)14-7-5-13(4-2)6-8-14/h3,5-8,11,15H,1,4,9-10,12H2,2H3,(H,19,20)
• InChIKey: XQEBEKVDWQXSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.241363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6970394
• LogD (pH = 7.4): 2.941906
• Log P: 2.9462206
• 摩尔折射率: 87.6194 cm^3
• 极化性: 34.856354 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5