methyl 3-(cyclobutylmethoxy)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzoate

• ChemBase ID: 694440
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)Cc2c(CC1)nccc2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C22H24N2O4/c1-27-22(26)18-10-17(11-19(12-18)28-14-15-4-2-5-15)21(25)24-9-7-20-16(13-24)6-3-8-23-20/h3,6,8,10-12,15H,2,4-5,7,9,13-14H2,1H3
• InChIKey: AKFXRXRDEXKSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8958757
• LogD (pH = 7.4): 2.918407
• Log P: 2.9187026
• Molar Refractivity: 105.1488 cm^3
• Polarizability: 40.231895 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -3.3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6