1-[(2-methoxyphenyl)methyl]-4-[5-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 714584
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(c([nH]c1C1CN(C(=O)C1)Cc1c(OC)cccc1)C)c1sccc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1[nH]c(c(n1)c1cccs1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-19(17-8-5-9-26-17)22-20(21-13)15-10-18(24)23(12-15)11-14-6-3-4-7-16(14)25-2/h3-9,15H,10-12H2,1-2H3,(H,21,22)
• InChIKey: HQZTWWYKELLLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[5-methyl-4-(thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[4-methyl-5-(thiophen-2-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-(2-methoxybenzyl)-4-[5-methyl-4-(2-thienyl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.628812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4083776
• LogD (pH = 7.4): 2.79219
• Log P: 2.8004918
• 摩尔折射率: 101.9299 cm^3
• 极化性: 40.31431 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: 2.55
• LOG S: -4.06
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5