6-fluoro-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 483731
• Molecular Formular: C19H16F2N4O2
• Molecular Mass: 370.3527464
• Monoisotopic Mass: 370.12413221
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1[nH]c2c(n1)ccc(c2)F)C)F
• InChI: InChI=1S/C19H16F2N4O2/c1-25(9-17-22-15-5-3-11(21)7-16(15)23-17)19(27)13-8-18(26)24-14-4-2-10(20)6-12(13)14/h2-7,13H,8-9H2,1H3,(H,22,23)(H,24,26)
• InChIKey: GLSZBDYVMJWWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5992861
• LogD (pH = 7.4): 1.7467113
• Log P: 1.7490745
• Molar Refractivity: 95.3243 cm^3
• Polarizability: 36.3291 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3