7-fluoro-3-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 598678
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNCc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C22H23FN2O3/c1-14(2)13-28-21-16(5-4-6-20(21)27-3)11-24-12-17-9-15-7-8-18(23)10-19(15)25-22(17)26/h4-10,24H,1,11-13H2,2-3H3,(H,25,26)
• InChIKey: HVSFKGSXHMUYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-[({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]quinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.09
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3871716
• LogD (pH = 7.4): 3.0793808
• Log P: 3.5640638
• 摩尔折射率: 109.0432 cm^3
• 极化性: 40.923115 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.098469
• 质子受体: 4