N-({7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 330748
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(c2c(CN(CC2)C/C=C/c2cc(c(cc2)O)OC)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)cnc(c3CNC(=O)c2ccco2)C)ccc1O
• InChI: InChI=1S/C25H27N3O4/c1-17-21(15-27-25(30)23-6-4-12-32-23)20-9-11-28(16-19(20)14-26-17)10-3-5-18-7-8-22(29)24(13-18)31-2/h3-8,12-14,29H,9-11,15-16H2,1-2H3,(H,27,30)/b5-3+
• InChIKey: IZGHCNZVKTUCGY-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({7-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23697329
• LogD (pH = 7.4): 2.0302503
• Log P: 2.6004171
• Molar Refractivity: 124.6988 cm^3
• Polarizability: 46.64636 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -4.76
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6