N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase ID: 830927
• Molecular Formular: C19H15FN4O2
• Molecular Mass: 350.3464032
• Monoisotopic Mass: 350.11790396
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C19H15FN4O2/c1-11-7-15(14-5-4-13(20)9-17(14)21-11)19(25)24(2)10-12-3-6-16-18(8-12)23-26-22-16/h3-9H,10H2,1-2H3
• InChIKey: BRHLHYUPXWMWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7763162
• LogD (pH = 7.4): 2.7774463
• Log P: 2.7774608
• Molar Refractivity: 94.3484 cm^3
• Polarizability: 37.1065 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -4.93
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3