1-methyl-4-{[4-phenyl-5-(quinolin-8-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 756884
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(C(=O)C1)C)c1c2ncccc2ccc1
• Canonical SMILES: CN1CC(CC1=O)Cn1cnc(c1c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-27-14-17(13-21(27)29)15-28-16-26-23(19-7-3-2-4-8-19)24(28)20-11-5-9-18-10-6-12-25-22(18)20/h2-12,16-17H,13-15H2,1H3
• InChIKey: NRXKBEJVYTXOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-phenyl-5-(quinolin-8-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-{[4-phenyl-5-(quinolin-8-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-methyl-4-[(4-phenyl-5-quinolin-8-yl-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7997167
• LogD (pH = 7.4): 2.9662066
• Log P: 2.9689035
• 摩尔折射率: 112.8035 cm^3
• 极化性: 47.35241 Å^3
• 极化表面积: 51.02 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: 3.16
• LOG S: -4.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4