1-(2-methoxyethyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase编号: 823971
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c([nH]c(c1c1ccccc1)CCC)C1CN(C(=O)C1)CCOC
• Canonical SMILES: CCCc1[nH]c(nc1c1ccccc1)C1CC(=O)N(C1)CCOC
• InChI: InChI=1S/C19H25N3O2/c1-3-7-16-18(14-8-5-4-6-9-14)21-19(20-16)15-12-17(23)22(13-15)10-11-24-2/h4-6,8-9,15H,3,7,10-13H2,1-2H3,(H,20,21)
• InChIKey: IEQONFBJGTWLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.374706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8921717
• LogD (pH = 7.4): 2.364885
• Log P: 2.3766575
• 摩尔折射率: 94.1327 cm^3
• 极化性: 37.606197 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7