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

• ChemBase ID: 623015
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1c(Cl)cccc1
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22ClN3O/c1-13-17(16-8-9-21-10-15(16)11-22-13)12-23-19(24)7-6-14-4-2-3-5-18(14)20/h2-5,11,21H,6-10,12H2,1H3,(H,23,24)
• InChIKey: LYUNYXKFDUBABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7161014
• LogD (pH = 7.4): 0.81613594
• Log P: 2.3127491
• Molar Refractivity: 97.0951 cm^3
• Polarizability: 37.460396 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -1.78
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5