N-{2-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}acetamide

• ChemBase编号: 522571
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCCNC(=O)C)OCc1cc(F)ccc1
• Canonical SMILES: CC(=O)NCCNCc1cc2cc(C)ccc2nc1OCc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O2/c1-15-6-7-21-18(10-15)12-19(13-24-8-9-25-16(2)27)22(26-21)28-14-17-4-3-5-20(23)11-17/h3-7,10-12,24H,8-9,13-14H2,1-2H3,(H,25,27)
• InChIKey: VUJUYZNSGQDJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)amino]ethyl}acetamide
• 别名: N-{2-[({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.353328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9778321
• LogD (pH = 7.4): 2.7102754
• Log P: 3.5284948
• 摩尔折射率: 107.2678 cm^3
• 极化性: 42.40225 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.65
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8