3-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 388038
• 分子式: C23H23FN2O
• 平均质量: 362.4399232
• 单一同位素质量: 362.17944159
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc2ccc(cc2[nH]c1=O)F)CC#Cc1ccccc1)C
• InChI: InChI=1S/C23H23FN2O/c1-3-17(2)26(13-7-10-18-8-5-4-6-9-18)16-20-14-19-11-12-21(24)15-22(19)25-23(20)27/h4-6,8-9,11-12,14-15,17H,3,13,16H2,1-2H3,(H,25,27)
• InChIKey: DPOSONREJBDFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[sec-butyl(3-phenylprop-2-yn-1-yl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3838212
• LogD (pH = 7.4): 4.157481
• Log P: 5.057593
• 摩尔折射率: 107.2901 cm^3
• 极化性: 40.55004 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.28
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 7