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

• ChemBase ID: 509603
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(furan-2-ylmethyl)butanamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-2-ethyl-N-(furan-2-ylmethyl)butanamide
• Synonyms: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-2-ethyl-N-(2-furylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.941135
• LogD (pH = 7.4): 5.060019
• Log P: 5.0617743
• Molar Refractivity: 113.1586 cm^3
• Polarizability: 43.798153 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.8
• LOG S: -4.78
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5