1-benzyl-3-(2-methoxyphenyl)-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 502000
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1ncnc1)C2)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C(=O)Cn1ncnc1
• InChI: InChI=1S/C26H25N5O3/c1-34-24-10-6-5-9-21(24)22-13-20-15-29(25(32)16-30-18-27-17-28-30)12-11-23(20)31(26(22)33)14-19-7-3-2-4-8-19/h2-10,13,17-18H,11-12,14-16H2,1H3
• InChIKey: QAOHBJFEDALVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyphenyl)-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-3-(2-methoxyphenyl)-6-(1H-1,2,4-triazol-1-ylacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5230688
• LogD (pH = 7.4): 1.5232708
• Log P: 1.5232733
• Molar Refractivity: 142.0679 cm^3
• Polarizability: 48.76194 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.91
• LOG S: -3.69
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5