1-methyl-3-[5-(3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase编号: 468378
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(C2C(=O)N(CC2)C)cnc1c1ccccc1)c1[nH]c2c(c1C)cccc2
• Canonical SMILES: O=C1N(C)CCC1n1cnc(c1c1[nH]c2c(c1C)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-15-17-10-6-7-11-18(17)25-20(15)22-21(16-8-4-3-5-9-16)24-14-27(22)19-12-13-26(2)23(19)28/h3-11,14,19,25H,12-13H2,1-2H3
• InChIKey: UGJGODSJGLGWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[5-(3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-[5-(3-methyl-1H-indol-2-yl)-4-phenylimidazol-1-yl]pyrrolidin-2-one
• 别名: 1-methyl-3-[5-(3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.517698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.260466
• LogD (pH = 7.4): 3.4270015
• Log P: 3.4297225
• 摩尔折射率: 110.0345 cm^3
• 极化性: 45.8367 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.04
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3