N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide

• ChemBase编号: 592420
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C(C)C)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)Cc1ccco1)N(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-14(2)21(26)25(13-18-6-5-9-27-18)12-16-10-15-7-8-17(22)11-19(15)23-20(16)24(3)4/h5-11,14H,12-13H2,1-4H3
• InChIKey: SXHOCPSRRFHUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methylpropanamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0519977
• LogD (pH = 7.4): 4.1708817
• Log P: 4.172637
• 摩尔折射率: 103.9566 cm^3
• 极化性: 40.11574 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4