N-({7-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

• ChemBase ID: 692442
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c2c(CN(Cc3cc(c(cc3)O)OCC)CC2)cnc1C)CNC(=O)CCOc1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-3-34-27-15-21(9-10-26(27)32)18-31-13-11-24-22(19-31)16-29-20(2)25(24)17-30-28(33)12-14-35-23-7-5-4-6-8-23/h4-10,15-16,32H,3,11-14,17-19H2,1-2H3,(H,30,33)
• InChIKey: ZEOAWXMYLIIDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• IUPAC Traditional name: N-({7-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• Synonyms: N-{[7-(3-ethoxy-4-hydroxybenzyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0631495
• LogD (pH = 7.4): 2.7865953
• Log P: 3.1868048
• Molar Refractivity: 136.7289 cm^3
• Polarizability: 52.673466 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.61
• LOG S: -4.9
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 8