N-{2-[5-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 470090
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1c(ncn1CCNC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1cc2ccccc2n(c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-16(28)24-12-13-27-15-25-21(17-8-4-3-5-9-17)22(27)19-14-18-10-6-7-11-20(18)26(2)23(19)29/h3-11,14-15H,12-13H2,1-2H3,(H,24,28)
• InChIKey: FVSGCHHOAMWFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208502
• LogD (pH = 7.4): 2.20943
• Log P: 2.209442
• 摩尔折射率: 112.734 cm^3
• 极化性: 44.011234 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.63
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5