1-benzyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 396658
• Molecular Formular: C30H30N2O4
• Molecular Mass: 482.5702
• Monoisotopic Mass: 482.22055745
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cc(c(cc1)O)OC)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C30H30N2O4/c1-35-28-11-7-6-10-24(28)25-17-23-20-31(18-22-12-13-27(33)29(16-22)36-2)15-14-26(23)32(30(25)34)19-21-8-4-3-5-9-21/h3-13,16-17,33H,14-15,18-20H2,1-2H3
• InChIKey: FDKXUDFHVJDROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-6-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-6-(4-hydroxy-3-methoxybenzyl)-3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.929573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.555813
• LogD (pH = 7.4): 3.9719963
• Log P: 4.1437
• Molar Refractivity: 143.277 cm^3
• Polarizability: 54.44021 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.27
• LOG S: -5.32
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 5