3-(3-acetylphenyl)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 510498
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N2O4/c1-16(28)18-4-3-5-19(11-18)21-12-20-14-27(9-8-22(20)26(2)25(21)29)13-17-6-7-23-24(10-17)31-15-30-23/h3-7,10-12H,8-9,13-15H2,1-2H3
• InChIKey: RHHJJYQUWDKPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetylphenyl)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-acetylphenyl)-6-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9946575
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2989329
• LogD (pH = 7.4): 2.1806526
• Log P: 2.219016
• Molar Refractivity: 119.9268 cm^3
• Polarizability: 45.391712 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -2.92
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4