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

• ChemBase编号: 839265
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCn1cncc1)OCC(=C)Cl
• Canonical SMILES: ClC(=C)COc1nc2cc(F)ccc2cc1CNCCn1cncc1
• InChI: InChI=1S/C18H18ClFN4O/c1-13(19)11-25-18-15(10-21-4-6-24-7-5-22-12-24)8-14-2-3-16(20)9-17(14)23-18/h2-3,5,7-9,12,21H,1,4,6,10-11H2
• InChIKey: IJAAFTQRRSONQO-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)[2-(1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)[2-(imidazol-1-yl)ethyl]amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-7-fluoro-3-quinolinyl}methyl)[2-(1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07059618
• LogD (pH = 7.4): 2.0810437
• Log P: 3.1436772
• 摩尔折射率: 96.0398 cm^3
• 极化性: 37.759586 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: 3.28
• LOG S: -4.8
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8