8-fluoro-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 342122
• 分子式: C18H14FN3O2
• 平均质量: 323.3210632
• 单一同位素质量: 323.10700492
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H14FN3O2/c19-13-5-3-4-12-16(23)8-15(21-17(12)13)18(24)22-9-11(10-22)14-6-1-2-7-20-14/h1-8,11H,9-10H2,(H,21,23)
• InChIKey: KAWUPLWLPXAKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.295242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9271934
• LogD (pH = 7.4): 1.6361587
• Log P: 1.9667454
• 摩尔折射率: 88.8768 cm^3
• 极化性: 32.302696 Å^3
• 极化表面积: 62.3 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: 1.8
• LOG S: -1.79
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2