6,8-dimethyl-3-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 768845
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCNC2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1n(cnc1c1ccccc1)C1CCNC1
• InChI: InChI=1S/C24H24N4O/c1-15-10-16(2)21-18(11-15)12-20(24(29)27-21)23-22(17-6-4-3-5-7-17)26-14-28(23)19-8-9-25-13-19/h3-7,10-12,14,19,25H,8-9,13H2,1-2H3,(H,27,29)
• InChIKey: QIXDXPJOJYNGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.584056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69643635
• LogD (pH = 7.4): 0.965448
• Log P: 3.9341543
• 摩尔折射率: 117.5979 cm^3
• 极化性: 45.243027 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 4.46
• LOG S: -5.81
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3