1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 729673
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1cc(F)ccc1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3cccc(c3)F)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C26H31FN2O3/c1-31-24-13-20-12-21(16-28-15-19-9-6-10-22(27)11-19)26(30)29(23(20)14-25(24)32-2)17-18-7-4-3-5-8-18/h6,9-14,18,28H,3-5,7-8,15-17H2,1-2H3
• InChIKey: CNJQNDFPQOTPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-one
• 别名: 1-(cyclohexylmethyl)-3-{[(3-fluorobenzyl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0274875
• LogD (pH = 7.4): 3.7605278
• Log P: 4.567802
• 摩尔折射率: 124.4594 cm^3
• 极化性: 47.79914 Å^3
• 极化表面积: 50.8 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: 4.42
• LOG S: -4.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6