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

• ChemBase ID: 401032
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)CCc3cc4c(OCO4)cc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O5/c1-3-19-11-22(29-35-19)26(32)28-13-21-16(2)27-12-18-14-30(9-8-20(18)21)25(31)7-5-17-4-6-23-24(10-17)34-15-33-23/h4,6,10-12H,3,5,7-9,13-15H2,1-2H3,(H,28,32)
• InChIKey: NVVDOWCSKWVIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964519
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0977159
• LogD (pH = 7.4): 2.2658596
• Log P: 2.268534
• Molar Refractivity: 129.0373 cm^3
• Polarizability: 48.691845 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -5.45
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 6