1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase ID: 858060
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-4-12-26(13-16-7-9-17(23)10-8-16)22(28)19-14-25(5-2)21-18(20(19)27)11-6-15(3)24-21/h4,6-11,14H,1,5,12-13H2,2-3H3
• InChIKey: CKSDMGJQZOTYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-N-(prop-2-en-1-yl)-1,8-naphthyridine-3-carboxamide
• Synonyms: N-allyl-1-ethyl-N-(4-fluorobenzyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.410965
• LogD (pH = 7.4): 3.476006
• Log P: 3.476903
• Molar Refractivity: 108.4318 cm^3
• Polarizability: 40.046154 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.85
• LOG S: -3.55
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6