(2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide

• ChemBase ID: 408286
• Molecular Formular: C29H30FN3O2
• Molecular Mass: 471.5658032
• Monoisotopic Mass: 471.23220544
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(c(CNC(=O)/C=C/c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1F)NCc1c(C)ncc2c1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H30FN3O2/c1-21-26(19-32-28(34)15-14-23-11-5-6-12-27(23)30)25-16-17-33(20-24(25)18-31-21)29(35)13-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,14-15,18H,7,10,13,16-17,19-20H2,1H3,(H,32,34)/b15-14+
• InChIKey: OZLDCCUXKQAGMH-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2-fluorophenyl)-N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.722209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0945287
• LogD (pH = 7.4): 4.262676
• Log P: 4.2653494
• Molar Refractivity: 137.0898 cm^3
• Polarizability: 51.799667 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -7.58
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8