4-[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 558488
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(ncc1)c1cc2c(OC(C2)(C)C)cc1)C1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)n1ccnc1c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-4-21-12-15(10-17(21)23)22-8-7-20-18(22)13-5-6-16-14(9-13)11-19(2,3)24-16/h5-9,15H,4,10-12H2,1-3H3
• InChIKey: FKVBLFOQNZHHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[2-(2,2-dimethyl-3H-1-benzofuran-5-yl)imidazol-1-yl]-1-ethylpyrrolidin-2-one
• 别名: 4-[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]-1-ethylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6754788
• LogD (pH = 7.4): 2.2605555
• Log P: 2.2830467
• 摩尔折射率: 102.6903 cm^3
• 极化性: 36.164944 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3