({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine

• ChemBase编号: 795515
• 分子式: C19H19ClFN3OS
• 平均质量: 391.8900632
• 单一同位素质量: 391.09213914
• SMILES: n1c(csc1C)C(NCc1c(nc2c(c1)ccc(c2)F)OCC(=C)Cl)C
• Canonical SMILES: ClC(=C)COc1nc2cc(F)ccc2cc1CNC(c1csc(n1)C)C
• InChI: InChI=1S/C19H19ClFN3OS/c1-11(20)9-25-19-15(6-14-4-5-16(21)7-17(14)24-19)8-22-12(2)18-10-26-13(3)23-18/h4-7,10,12,22H,1,8-9H2,2-3H3
• InChIKey: HXFIHAPBNYNTGX-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)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-7-fluoro-3-quinolinyl}methyl)[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9372556
• LogD (pH = 7.4): 4.2621064
• Log P: 4.393317
• 摩尔折射率: 102.3327 cm^3
• 极化性: 40.56363 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.72
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 7