3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 746825
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCCn1cncc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1C)CNCCCn1cncc1
• InChI: InChI=1S/C25H28N4O/c1-19-8-9-24-22(14-19)15-23(16-26-10-5-12-28-13-11-27-18-28)25(30)29(24)17-21-7-4-3-6-20(21)2/h3-4,6-9,11,13-15,18,26H,5,10,12,16-17H2,1-2H3
• InChIKey: DPHKUGUTLKYUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[3-(imidazol-1-yl)propyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]quinolin-2-one
• 别名: 3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methyl-1-(2-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018836513
• LogD (pH = 7.4): 1.9028834
• Log P: 3.6198888
• 摩尔折射率: 122.4599 cm^3
• 极化性: 46.35677 Å^3
• 极化表面积: 50.16 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: 3.42
• LOG S: -4.72
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 8