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

• ChemBase ID: 391765
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H23N3O2/c1-15-22(21-9-10-24-12-19(21)13-25-15)14-26-23(28)18-4-2-3-17(11-18)16-5-7-20(27)8-6-16/h2-8,11,13,24,27H,9-10,12,14H2,1H3,(H,26,28)
• InChIKey: NFFXEPJYXSNWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 4'-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.39993578
• LogD (pH = 7.4): 1.1326075
• Log P: 2.3257854
• Molar Refractivity: 110.755 cm^3
• Polarizability: 43.272987 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -1.82
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4