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

• ChemBase ID: 360363
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(c2c(CN(Cc3c(O)cccc3)CC2)cnc1C)CNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)Cc1ccccc1O)CCOc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-19-24(16-28-26(31)12-14-32-22-8-3-2-4-9-22)23-11-13-29(18-21(23)15-27-19)17-20-7-5-6-10-25(20)30/h2-10,15,30H,11-14,16-18H2,1H3,(H,28,31)
• InChIKey: DUQBASUTOPQHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.979436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33541057
• LogD (pH = 7.4): 2.0774183
• Log P: 2.443952
• Molar Refractivity: 125.5171 cm^3
• Polarizability: 48.31621 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -4.13
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8