N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 410100
• Molecular Formular: C27H27F2N3O3
• Molecular Mass: 479.5183864
• Monoisotopic Mass: 479.20204818
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27F2N3O3/c1-17-22(15-31-27(34)26(35-2)19-6-4-3-5-7-19)21-10-11-32(16-20(21)14-30-17)25(33)13-18-8-9-23(28)24(29)12-18/h3-9,12,14,26H,10-11,13,15-16H2,1-2H3,(H,31,34)
• InChIKey: LCZKTZZCYDLGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7509549
• LogD (pH = 7.4): 2.9191158
• Log P: 2.9217896
• Molar Refractivity: 128.4993 cm^3
• Polarizability: 48.672295 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -5.56
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6