7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 321799
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(CC(c1ccccc1)O)C)Cc1ccncc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1ccncc1)F)CC(c1ccccc1)O
• InChI: InChI=1S/C25H24FN3O2/c1-28(17-24(30)19-5-3-2-4-6-19)16-21-13-20-7-8-22(26)14-23(20)29(25(21)31)15-18-9-11-27-12-10-18/h2-14,24,30H,15-17H2,1H3
• InChIKey: TWPQOYFHDOVDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(pyridin-4-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(4-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.111545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02434706
• LogD (pH = 7.4): 1.879246
• Log P: 3.0283751
• 摩尔折射率: 119.5009 cm^3
• 极化性: 45.433327 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7