3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 710886
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C17H18FN3O2/c1-3-14-8-15(23-20-14)10-21(2)9-12-6-11-4-5-13(18)7-16(11)19-17(12)22/h4-8H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: BLSVSWMKJJZBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67248183
• LogD (pH = 7.4): 2.1796353
• Log P: 2.4042957
• 摩尔折射率: 88.5047 cm^3
• 极化性: 32.063625 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.87
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5