N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase ID: 360687
• Molecular Formular: C27H26N4O3S
• Molecular Mass: 486.58534
• Monoisotopic Mass: 486.17256171
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)Cc4sccc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-17-23(15-29-24(32)13-21-9-6-12-35-21)22-10-11-31(16-20(22)14-28-17)27(33)25-18(2)34-30-26(25)19-7-4-3-5-8-19/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H,29,32)
• InChIKey: ZAKYILDOGOFWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-2-yl)acetamide
• Synonyms: N-({3-methyl-7-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.067502
• LogD (pH = 7.4): 3.235643
• Log P: 3.2383163
• Molar Refractivity: 136.1715 cm^3
• Polarizability: 52.091488 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -6.57
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6