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

• ChemBase编号: 465382
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCCn1cncc1)OCC(=C)Cl
• Canonical SMILES: ClC(=C)COc1nc2cc(F)ccc2cc1CNCCCn1cncc1
• InChI: InChI=1S/C19H20ClFN4O/c1-14(20)12-26-19-16(9-15-3-4-17(21)10-18(15)24-19)11-22-5-2-7-25-8-6-23-13-25/h3-4,6,8-10,13,22H,1-2,5,7,11-12H2
• InChIKey: LVIBJOJLHRUICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)[3-(imidazol-1-yl)propyl]amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-7-fluoro-3-quinolinyl}methyl)[3-(1H-imidazol-1-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3653992
• LogD (pH = 7.4): 1.5730182
• Log P: 3.2036371
• 摩尔折射率: 100.9052 cm^3
• 极化性: 39.598686 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.22
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9