4-[4-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 848631
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(C2CN(C(=O)C2)CCOC)[nH]cc1c1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]cc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H23N3O4/c1-23-7-6-21-11-13(9-17(21)22)18-19-10-14(20-18)12-4-5-15(24-2)16(8-12)25-3/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,19,20)
• InChIKey: TZOYKVPRUCJNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[4-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.201046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.647732
• LogD (pH = 7.4): 0.89040005
• Log P: 0.8946626
• 摩尔折射率: 92.7844 cm^3
• 极化性: 37.190628 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.34
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7