6-[(3-methoxy-2-propoxyphenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 686008
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(OC)cccc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H19N3O4/c1-3-9-27-18-13(5-4-6-17(18)26-2)12-23-8-7-16-15(20(23)25)10-14(11-21)19(24)22-16/h4-8,10H,3,9,12H2,1-2H3,(H,22,24)
• InChIKey: BTEHGSOALZEANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxy-2-propoxyphenyl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(3-methoxy-2-propoxyphenyl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(3-methoxy-2-propoxybenzyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3089492
• LogD (pH = 7.4): 1.2954428
• Log P: 1.309125
• Molar Refractivity: 101.4749 cm^3
• Polarizability: 37.565792 Å^3
• Polar Surface Area: 91.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.93
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6