[(1-methyl-1H-imidazol-2-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine

• ChemBase编号: 544853
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCc1n(ccn1)C)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1ccccc1C)CNCc1nccn1C
• InChI: InChI=1S/C24H26N4O/c1-17-8-9-22-20(12-17)13-21(14-25-15-23-26-10-11-28(23)3)24(27-22)29-16-19-7-5-4-6-18(19)2/h4-13,25H,14-16H2,1-3H3
• InChIKey: KPCHHRQSVOOTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)amine
• IUPAC传统名: ({6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl}methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-N-({6-methyl-2-[(2-methylbenzyl)oxy]-3-quinolinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.592468
• LogD (pH = 7.4): 4.689932
• Log P: 4.780197
• 摩尔折射率: 116.4901 cm^3
• 极化性: 46.0167 Å^3
• 极化表面积: 51.97 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: 3.53
• LOG S: -5.72
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7