[7-(5-fluoro-3,8-dimethylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 845778
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: c1(c2nc3c(cc2C)c(ccc3C)F)c2c(cc(c1)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C21H21FN2O/c1-11-6-14-9-15(10-23)25-21(14)17(7-11)20-13(3)8-16-18(22)5-4-12(2)19(16)24-20/h4-8,15H,9-10,23H2,1-3H3
• InChIKey: APADLPRNAKALPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(5-fluoro-3,8-dimethylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(5-fluoro-3,8-dimethylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(5-fluoro-3,8-dimethylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0246341
• LogD (pH = 7.4): 3.1117592
• Log P: 4.991943
• 摩尔折射率: 97.4763 cm^3
• 极化性: 39.811543 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.13
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2