N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4-phenylbutanamide

• ChemBase ID: 718113
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-14-18(17-9-10-21-11-16(17)12-22-14)13-23-20(25)8-7-19(24)15-5-3-2-4-6-15/h2-6,12,21H,7-11,13H2,1H3,(H,23,25)
• InChIKey: ARFGOBQOLDUIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4-phenylbutanamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8255625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0199528
• LogD (pH = 7.4): -0.48771545
• Log P: 1.0088978
• Molar Refractivity: 97.6778 cm^3
• Polarizability: 37.49215 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -0.86
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6