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

• ChemBase ID: 863129
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N3O2/c1-11-3-4-13(7-17(11)22)18(23)21-10-16-12(2)20-9-14-8-19-6-5-15(14)16/h3-4,7,9,19,22H,5-6,8,10H2,1-2H3,(H,21,23)
• InChIKey: KRTUOBMEDMDUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375298
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5290571
• LogD (pH = 7.4): 0.0046827747
• Log P: 1.0492525
• Molar Refractivity: 90.66 cm^3
• Polarizability: 34.06565 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.21
• LOG S: -0.62
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3