5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 732627
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(c2oc3c(c2C)cccc3)n(cnc1c1ccccc1)C1CCNC1
• Canonical SMILES: Cc1c2ccccc2oc1c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-15-18-9-5-6-10-19(18)26-22(15)21-20(16-7-3-2-4-8-16)24-14-25(21)17-11-12-23-13-17/h2-10,14,17,23H,11-13H2,1H3
• InChIKey: JCUNGEVQEITLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)imidazole
• 别名: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-pyrrolidin-3-yl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58793
• LogD (pH = 7.4): 0.82622504
• Log P: 3.8550985
• 摩尔折射率: 102.7382 cm^3
• 极化性: 43.47532 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.6
• LOG S: -5.48
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 3