({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 791687
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCc1n(ccn1)C)OCC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCc1nccn1C)OCC(=C)Cl
• InChI: InChI=1S/C19H21ClN4OS/c1-13(20)12-25-19-15(10-21-11-18-22-6-7-24(18)2)8-14-4-5-16(26-3)9-17(14)23-19/h4-9,21H,1,10-12H2,2-3H3
• InChIKey: UMKUPYIFPTXNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[2-[(2-chloro-2-propen-1-yl)oxy]-7-(methylthio)-3-quinolinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4553244
• LogD (pH = 7.4): 3.5383964
• Log P: 3.6251113
• 摩尔折射率: 108.4329 cm^3
• 极化性: 42.98877 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.16
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7