7-fluoro-1-(2-methylpropyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 739260
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1nn(nc1)c1ccccc1)CC(C)C
• Canonical SMILES: Fc1ccc2c(c1)n(CC(C)C)c(=O)c(c2)CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C23H24FN5O/c1-16(2)15-28-22-11-19(24)9-8-17(22)10-18(23(28)30)12-25-13-20-14-26-29(27-20)21-6-4-3-5-7-21/h3-11,14,16,25H,12-13,15H2,1-2H3
• InChIKey: BYAHLRMMNVVMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-(2-methylpropyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-(2-methylpropyl)-3-({[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 7-fluoro-1-isobutyl-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2072325
• LogD (pH = 7.4): 3.3573031
• Log P: 3.4372
• 摩尔折射率: 126.6196 cm^3
• 极化性: 44.15015 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.73
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6