N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide

• ChemBase编号: 335311
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C(CC)CC)CCOC
• Canonical SMILES: COCCN(C(=O)C(CC)CC)Cc1cc2ccc(cc2nc1N(C)C)F
• InChI: InChI=1S/C21H30FN3O2/c1-6-15(7-2)21(26)25(10-11-27-5)14-17-12-16-8-9-18(22)13-19(16)23-20(17)24(3)4/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3
• InChIKey: UHEDFIJIXMRZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.109419
• LogD (pH = 7.4): 4.2283235
• Log P: 4.2300787
• 摩尔折射率: 107.1986 cm^3
• 极化性: 41.717762 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5