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

• ChemBase编号: 654834
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CNCc1cc2ccc(cc2n(c1=O)CC1CCCO1)F
• InChI: InChI=1S/C23H25FN2O3/c1-28-22-7-3-2-5-17(22)13-25-14-18-11-16-8-9-19(24)12-21(16)26(23(18)27)15-20-6-4-10-29-20/h2-3,5,7-9,11-12,20,25H,4,6,10,13-15H2,1H3
• InChIKey: NCPAMWZZNQAPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[(2-methoxyphenyl)methyl]amino}methyl)-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[(2-methoxyphenyl)methyl]amino}methyl)-1-(oxolan-2-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-{[(2-methoxybenzyl)amino]methyl}-1-(tetrahydro-2-furanylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7433097
• LogD (pH = 7.4): 2.4594464
• Log P: 3.0297792
• 摩尔折射率: 110.5059 cm^3
• 极化性: 42.29499 Å^3
• 极化表面积: 50.8 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: 2.41
• LOG S: -4.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6