1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase ID: 654988
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(c2c(onc2CC)C)on1)c1c2c(CN(C(=O)C)CC2)cnc1C
• Canonical SMILES: CCc1noc(c1c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C19H21N5O3/c1-5-15-17(11(3)26-22-15)19-21-18(23-27-19)16-10(2)20-8-13-9-24(12(4)25)7-6-14(13)16/h8H,5-7,9H2,1-4H3
• InChIKey: OPDXAOXTQPIJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• Synonyms: 2-acetyl-5-[5-(3-ethyl-5-methyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8903198
• LogD (pH = 7.4): 1.9133523
• Log P: 1.9136544
• Molar Refractivity: 121.555 cm^3
• Polarizability: 37.94624 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.43
• LOG S: -2.82
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3