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

• ChemBase编号: 545386
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c([nH]c(c1c1ccc(cc1)OC)C)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]c(c(n1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H23N3O3/c1-12-17(13-4-6-15(24-3)7-5-13)20-18(19-12)14-10-16(22)21(11-14)8-9-23-2/h4-7,14H,8-11H2,1-3H3,(H,19,20)
• InChIKey: ZNMAKCGDJWTSPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.607939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70117503
• LogD (pH = 7.4): 1.237057
• Log P: 1.2518952
• 摩尔折射率: 91.4709 cm^3
• 极化性: 36.428593 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.06
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6