4-{3-[7-(but-3-enoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile

• ChemBase ID: 315143
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c1(nc(on1)c1ccc(C#N)cc1)c1c2c(CN(C(=O)CC=C)CC2)cnc1C
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C22H19N5O2/c1-3-4-19(28)27-10-9-18-17(13-27)12-24-14(2)20(18)21-25-22(29-26-21)16-7-5-15(11-23)6-8-16/h3,5-8,12H,1,4,9-10,13H2,2H3
• InChIKey: QIGJIKNFCOWDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[7-(but-3-enoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• IUPAC Traditional name: 4-{3-[7-(but-3-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile
• Synonyms: 4-{3-[7-(3-butenoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.085614
• LogD (pH = 7.4): 3.1086595
• Log P: 3.1089618
• Molar Refractivity: 130.7385 cm^3
• Polarizability: 41.819237 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -3.29
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4