({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)(furan-2-ylmethyl)amine

• ChemBase编号: 647222
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCc1occc1)OCC(=C)Cl
• Canonical SMILES: ClC(=C)COc1nc2cc(F)ccc2cc1CNCc1ccco1
• InChI: InChI=1S/C18H16ClFN2O2/c1-12(19)11-24-18-14(9-21-10-16-3-2-6-23-16)7-13-4-5-15(20)8-17(13)22-18/h2-8,21H,1,9-11H2
• InChIKey: AEOBRLYSVAJRIZ-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)(furan-2-ylmethyl)amine
• IUPAC传统名: ({2-[(2-chloroprop-2-en-1-yl)oxy]-7-fluoroquinolin-3-yl}methyl)(furan-2-ylmethyl)amine
• 别名: ({2-[(2-chloro-2-propen-1-yl)oxy]-7-fluoro-3-quinolinyl}methyl)(2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4011714
• LogD (pH = 7.4): 3.8382952
• Log P: 4.02147
• 摩尔折射率: 91.1028 cm^3
• 极化性: 36.046375 Å^3
• 极化表面积: 47.29 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: 3.68
• LOG S: -4.11
• 极化表面积: 47.29 Å^2
• 可自由旋转的化学键: 7