methyl 2-[5-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetate

• ChemBase编号: 425565
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)OC)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: COC(=O)Cn1cnc(c1c1cc2ccccc2n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-24-18-11-7-6-10-16(18)12-17(22(24)27)21-20(15-8-4-3-5-9-15)23-14-25(21)13-19(26)28-2/h3-12,14H,13H2,1-2H3
• InChIKey: RTWLKFGSVAQARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetate
• IUPAC传统名: methyl 2-[5-(1-methyl-2-oxoquinolin-3-yl)-4-phenylimidazol-1-yl]acetate
• 别名: methyl [5-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8106503
• LogD (pH = 7.4): 2.8114462
• Log P: 2.8114564
• 摩尔折射率: 106.1941 cm^3
• 极化性: 41.714283 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.59
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5