3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 530711
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)CC
• InChI: InChI=1S/C17H19FN4O3/c1-3-22(9-16-20-15(10-24-2)21-25-16)8-12-6-11-4-5-13(18)7-14(11)19-17(12)23/h4-7H,3,8-10H2,1-2H3,(H,19,23)
• InChIKey: UVSZLJJHQBDWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0980978
• LogD (pH = 7.4): 2.0035996
• Log P: 2.0445485
• 摩尔折射率: 93.7363 cm^3
• 极化性: 33.862633 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.04
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7