3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 523235
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1ccccc1)C
• InChI: InChI=1S/C21H23FN2O2/c1-15(14-25)11-24(12-16-5-3-2-4-6-16)13-18-9-17-7-8-19(22)10-20(17)23-21(18)26/h2-10,15,25H,11-14H2,1H3,(H,23,26)
• InChIKey: DFCSBSGCSQNMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.094833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08620485
• LogD (pH = 7.4): 1.7801856
• Log P: 3.1370246
• 摩尔折射率: 103.5409 cm^3
• 极化性: 38.58614 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.22
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7