1-(propan-2-yl)-4-[4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 322261
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11(2)22-10-13(8-17(22)23)19-20-9-14(21-19)12-6-15(24-3)18(26-5)16(7-12)25-4/h6-7,9,11,13H,8,10H2,1-5H3,(H,20,21)
• InChIKey: XRHRRBQTGQLLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-[4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-[4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.118628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3134955
• LogD (pH = 7.4): 1.5531577
• Log P: 1.5573498
• 摩尔折射率: 97.3715 cm^3
• 极化性: 39.017113 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6