1-ethyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 674047
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(CC2CN(C(=O)C2)CC)ccn1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCN1CC(CC1=O)Cn1ccnc1c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H25N3O2/c1-5-21-11-15(10-18(21)23)12-22-9-8-20-19(22)16-6-7-17(24-4)14(3)13(16)2/h6-9,15H,5,10-12H2,1-4H3
• InChIKey: WNGADHQNGSIFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-{[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8277663
• LogD (pH = 7.4): 2.4366097
• Log P: 2.4616964
• 摩尔折射率: 105.5001 cm^3
• 极化性: 36.820423 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5