3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 342381
• 分子式: C30H32FN3O3
• 平均质量: 501.5917832
• 单一同位素质量: 501.24277012
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCN(c2c(OCC)cccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)OC)F
• InChI: InChI=1S/C30H32FN3O3/c1-3-37-29-10-5-4-9-27(29)33-15-13-32(14-16-33)21-24-18-23-11-12-25(31)19-28(23)34(30(24)35)20-22-7-6-8-26(17-22)36-2/h4-12,17-19H,3,13-16,20-21H2,1-2H3
• InChIKey: FBKVOOKQTDRQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]quinolin-2-one
• 别名: 3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-7-fluoro-1-(3-methoxybenzyl)-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.19

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0589666
• LogD (pH = 7.4): 4.642005
• Log P: 4.9316144
• 摩尔折射率: 145.3063 cm^3
• 极化性: 54.84942 Å^3
• 极化表面积: 45.25 Å^2