3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 485852
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(C(=O)N2C(COCC)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CCOCC1CCCN1C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C17H19FN2O3/c1-2-23-10-11-5-4-8-20(11)17(22)13-9-19-15-12(16(13)21)6-3-7-14(15)18/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,19,21)
• InChIKey: LZALRQSVCWCILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.047237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.084116
• LogD (pH = 7.4): 1.629572
• Log P: 2.0956814
• 摩尔折射率: 85.9283 cm^3
• 极化性: 31.692183 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.52
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4