3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 544080
• 分子式: C25H22FN5O
• 平均质量: 427.4734832
• 单一同位素质量: 427.18083857
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1nc2c([nH]1)cccc2)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H22FN5O/c26-19-9-8-17-13-18(15-27-12-10-24-29-21-6-1-2-7-22(21)30-24)25(32)31(23(17)14-19)16-20-5-3-4-11-28-20/h1-9,11,13-14,27H,10,12,15-16H2,(H,29,30)
• InChIKey: XQQVWRCRJGAINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-7-fluoro-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 3-({[2-(1H-benzimidazol-2-yl)ethyl]amino}methyl)-7-fluoro-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.438584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36354703
• LogD (pH = 7.4): 1.545849
• Log P: 2.9535713
• 摩尔折射率: 120.6584 cm^3
• 极化性: 47.21772 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.79
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7