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

• ChemBase编号: 509603
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C(CC)CC)Cc1occc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1)CC
• InChI: InChI=1S/C23H28FN3O2/c1-5-16(6-2)23(28)27(15-20-8-7-11-29-20)14-18-12-17-9-10-19(24)13-21(17)25-22(18)26(3)4/h7-13,16H,5-6,14-15H2,1-4H3
• InChIKey: ICDMUEVUSAGRCI-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-(furan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(furan-2-ylmethyl)butanamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-2-ethyl-N-(2-furylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.941135
• LogD (pH = 7.4): 5.060019
• Log P: 5.0617743
• 摩尔折射率: 113.1586 cm^3
• 极化性: 43.798153 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5