N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 346263
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CCCc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-19-24(16-30-28(33)21-10-11-25-26(14-21)35-18-34-25)23-12-13-31(17-22(23)15-29-19)27(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15H,5,8-9,12-13,16-18H2,1H3,(H,30,33)
• InChIKey: WKADUUOJYLAGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[3-methyl-7-(4-phenylbutanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[3-methyl-7-(4-phenylbutanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0698037
• LogD (pH = 7.4): 3.2379498
• Log P: 3.2406232
• Molar Refractivity: 132.8946 cm^3
• Polarizability: 50.881874 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -5.98
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7