N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 748287
• Molecular Formular: C17H16FN3O2S
• Molecular Mass: 345.3912432
• Monoisotopic Mass: 345.09472599
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(24-9-20-10)4-5-16(22)19-8-12-6-11-2-3-13(18)7-14(11)21-17(12)23/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,22)(H,21,23)
• InChIKey: PIVRYWYIAADKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7677659
• LogD (pH = 7.4): 1.7680942
• Log P: 1.7680993
• Molar Refractivity: 91.7896 cm^3
• Polarizability: 33.58946 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.4
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5