1-(4-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 833025
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: C1(CC1)(C(=O)NCCOc1c2nc(ccc2ccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H21FN2O2/c1-15-5-6-16-3-2-4-19(20(16)25-15)27-14-13-24-21(26)22(11-12-22)17-7-9-18(23)10-8-17/h2-10H,11-14H2,1H3,(H,24,26)
• InChIKey: GIYLHIRSKHVBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.759641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7348766
• LogD (pH = 7.4): 3.7387292
• Log P: 3.7387786
• 摩尔折射率: 100.6392 cm^3
• 极化性: 40.154312 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.48
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6