2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 762981
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-13-16(7-8-22-15)24-9-4-10-25(12-11-24)21(27)19-14-20(26)17-5-2-3-6-18(17)23-19/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,26)
• InChIKey: MESQESVVWPAIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.219093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48124513
• LogD (pH = 7.4): 0.62659323
• Log P: 0.92204374
• 摩尔折射率: 107.7882 cm^3
• 极化性: 39.195545 Å^3
• 极化表面积: 65.54 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: 2.73
• LOG S: -4.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2