1-benzyl-3-(2-methoxyphenyl)-6-(oxan-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 531462
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCOCC1)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C27H30N2O3/c1-31-26-10-6-5-9-23(26)24-17-21-19-28(22-12-15-32-16-13-22)14-11-25(21)29(27(24)30)18-20-7-3-2-4-8-20/h2-10,17,22H,11-16,18-19H2,1H3
• InChIKey: PUWITZJNLDZSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyphenyl)-6-(oxan-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyphenyl)-6-(oxan-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-3-(2-methoxyphenyl)-6-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.043928836
• LogD (pH = 7.4): 1.8081684
• Log P: 2.84165
• Molar Refractivity: 128.6958 cm^3
• Polarizability: 49.05662 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.87
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4