1-[(2-methoxyphenyl)methyl]-4-[4-(thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 542102
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(C2CN(C(=O)C2)Cc2c(OC)cccc2)[nH]cc1c1cscc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1[nH]cc(n1)c1ccsc1
• InChI: InChI=1S/C19H19N3O2S/c1-24-17-5-3-2-4-13(17)10-22-11-15(8-18(22)23)19-20-9-16(21-19)14-6-7-25-12-14/h2-7,9,12,15H,8,10-11H2,1H3,(H,20,21)
• InChIKey: YAYSEXKDYOVHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[4-(thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[4-(thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-(2-methoxybenzyl)-4-[4-(3-thienyl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.920971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3704648
• LogD (pH = 7.4): 2.6002598
• Log P: 2.6042244
• 摩尔折射率: 96.9961 cm^3
• 极化性: 38.54431 Å^3
• 极化表面积: 58.22 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: 2.14
• LOG S: -3.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5