1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 693158
• Molecular Formular: C26H23N3O3S
• Molecular Mass: 457.54412
• Monoisotopic Mass: 457.14601261
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1scnc1)C2)c1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)C(=O)c1cncs1
• InChI: InChI=1S/C26H23N3O3S/c1-32-21-9-5-6-18(12-21)15-29-23-10-11-28(26(31)24-14-27-17-33-24)16-20(23)13-22(25(29)30)19-7-3-2-4-8-19/h2-9,12-14,17H,10-11,15-16H2,1H3
• InChIKey: ZRGZJHAUYZSLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-3-phenyl-6-(1,3-thiazole-5-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-(3-methoxybenzyl)-3-phenyl-6-(1,3-thiazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7527604
• LogD (pH = 7.4): 2.7527647
• Log P: 2.7527647
• Molar Refractivity: 130.1545 cm^3
• Polarizability: 48.569405 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.82
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4