6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 583344
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1noc2c1CCCC2)C)F
• InChI: InChI=1S/C19H20FN3O3/c1-23(10-16-12-4-2-3-5-17(12)26-22-16)19(25)14-9-18(24)21-15-7-6-11(20)8-13(14)15/h6-8,14H,2-5,9-10H2,1H3,(H,21,24)
• InChIKey: XDRNREJTZBXQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9093121
• LogD (pH = 7.4): 1.909313
• Log P: 1.9093131
• Molar Refractivity: 95.3039 cm^3
• Polarizability: 34.86025 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.25
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3