4-methyl-7-[2-(pyridin-2-yl)-1H-imidazol-1-yl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 830724
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: n1(c(ncc1)c1ncccc1)c1cc2[nH]c(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)n1ccnc1c1ccccn1
• InChI: InChI=1S/C18H14N4O/c1-12-10-17(23)21-16-11-13(5-6-14(12)16)22-9-8-20-18(22)15-4-2-3-7-19-15/h2-11H,1H3,(H,21,23)
• InChIKey: DIWQSRJDJOUUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[2-(pyridin-2-yl)-1H-imidazol-1-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-7-[2-(pyridin-2-yl)imidazol-1-yl]-1H-quinolin-2-one
• 别名: 4-methyl-7-(2-pyridin-2-yl-1H-imidazol-1-yl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.663003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8516698
• LogD (pH = 7.4): 2.852637
• Log P: 2.8526497
• 摩尔折射率: 110.0823 cm^3
• 极化性: 34.47513 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2