({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine

• ChemBase编号: 357526
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC1(COC1)C)OCc1cc(F)ccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)OCc1cccc(c1)F)CNCC1(C)COC1
• InChI: InChI=1S/C23H25FN2O2/c1-16-6-7-21-18(8-16)10-19(11-25-13-23(2)14-27-15-23)22(26-21)28-12-17-4-3-5-20(24)9-17/h3-10,25H,11-15H2,1-2H3
• InChIKey: GAUCKBGQPIVZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• IUPAC传统名: ({2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)[(3-methyloxetan-3-yl)methyl]amine
• 别名: ({2-[(3-fluorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)[(3-methyl-3-oxetanyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7272012
• LogD (pH = 7.4): 3.2487285
• Log P: 4.7290974
• 摩尔折射率: 108.0558 cm^3
• 极化性: 43.005486 Å^3
• 极化表面积: 43.38 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: 3.87
• LOG S: -5.5
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7