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

• ChemBase ID: 397962
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)COC)Cc1occc1
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)Cc1ccco1
• InChI: InChI=1S/C20H22FN3O3/c1-23(2)20-15(9-14-6-7-16(21)10-18(14)22-20)11-24(19(25)13-26-3)12-17-5-4-8-27-17/h4-10H,11-13H2,1-3H3
• InChIKey: NOXTWDIJCKVFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.728561
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.634356
• LogD (pH = 7.4): 2.753238
• Log P: 2.7549932
• Molar Refractivity: 101.2086 cm^3
• Polarizability: 38.98021 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.29
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5