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

• ChemBase编号: 846328
• 分子式: C27H27FN2O3
• 平均质量: 446.5132832
• 单一同位素质量: 446.20057095
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(CC(c1ccccc1)O)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)c(CN(CC(c2ccccc2)O)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C27H27FN2O3/c1-29(18-26(31)20-8-4-3-5-9-20)17-22-14-21-11-12-23(28)15-25(21)30(27(22)32)16-19-7-6-10-24(13-19)33-2/h3-15,26,31H,16-18H2,1-2H3
• InChIKey: VACKITAKGWWKLE-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-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-[(3-methoxyphenyl)methyl]quinolin-2-one
• 别名: 7-fluoro-3-{[(2-hydroxy-2-phenylethyl)(methyl)amino]methyl}-1-(3-methoxybenzyl)-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): 1.1938213
• LogD (pH = 7.4): 2.9408646
• Log P: 4.088376
• 摩尔折射率: 128.121 cm^3
• 极化性: 48.85019 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.16
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 7