N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 392231
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)C3CC=CCC3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H28N4O3/c1-3-18-11-21(26-30-18)22(28)25-13-20-15(2)24-12-17-14-27(10-9-19(17)20)23(29)16-7-5-4-6-8-16/h4-5,11-12,16H,3,6-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: URYOGRFGQAGUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[7-(cyclohex-3-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[7-(3-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-ethyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.2663 cm^3
• Polarizability: 42.998314 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.982143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9471544
• LogD (pH = 7.4): 2.1152983
• Log P: 2.1179726

供应商提供(Chembridge)

• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -5.2