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

• ChemBase编号: 685713
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23FN4O2/c1-4-24(11-17-22-18(26-23-17)7-12(2)3)10-14-8-13-5-6-15(20)9-16(13)21-19(14)25/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,21,25)
• InChIKey: AOYBFEPZVOTQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.215436
• LogD (pH = 7.4): 3.6419082
• Log P: 3.6512582
• 摩尔折射率: 101.0594 cm^3
• 极化性: 36.72149 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7