4-(3-fluoropyridin-4-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 601062
• 分子式: C17H14FN3O3
• 平均质量: 327.3097632
• 单一同位素质量: 327.10191954
• SMILES: N1(C(=O)OCC1)c1cc2c(C(c3c(F)cncc3)CC(=O)N2)cc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccncc1F)N1CCOC1=O
• InChI: InChI=1S/C17H14FN3O3/c18-14-9-19-4-3-11(14)13-8-16(22)20-15-7-10(1-2-12(13)15)21-5-6-24-17(21)23/h1-4,7,9,13H,5-6,8H2,(H,20,22)
• InChIKey: DYEYQYKZSFUFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridin-4-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-fluoropyridin-4-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-fluoropyridin-4-yl)-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.496487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4114969
• LogD (pH = 7.4): 1.4120072
• Log P: 1.412014
• 摩尔折射率: 84.5225 cm^3
• 极化性: 31.441767 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2