({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(1H-1,2,4-triazol-1-yl)ethyl]amine

• ChemBase编号: 531063
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCCn1ncnc1)OCc1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1cccc(c1)F)CNCCn1cncn1
• InChI: InChI=1S/C22H22FN5O/c1-16-5-6-21-18(9-16)11-19(12-24-7-8-28-15-25-14-26-28)22(27-21)29-13-17-3-2-4-20(23)10-17/h2-6,9-11,14-15,24H,7-8,12-13H2,1H3
• InChIKey: AHSWXKQWCIXJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(1H-1,2,4-triazol-1-yl)ethyl]amine
• IUPAC传统名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[2-(1,2,4-triazol-1-yl)ethyl]amine
• 别名: ({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[2-(1H-1,2,4-triazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4621253
• LogD (pH = 7.4): 3.191631
• Log P: 4.049693
• 摩尔折射率: 122.0407 cm^3
• 极化性: 42.949093 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.48
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8