N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 378685
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)CCC=C)Cc1occc1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C22H24FN3O2/c1-4-5-8-21(27)26(15-19-7-6-11-28-19)14-17-12-16-9-10-18(23)13-20(16)24-22(17)25(2)3/h4,6-7,9-13H,1,5,8,14-15H2,2-3H3
• InChIKey: XKOHBCMRCHMZKX-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)pent-4-enamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)pent-4-enamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0941606
• LogD (pH = 7.4): 4.2130446
• Log P: 4.2148
• 摩尔折射率: 108.6282 cm^3
• 极化性: 41.71518 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.83
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7