1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 387880
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(nc(on1)c1cc(N2C(=O)NCC2)c(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O2/c1-12-3-4-14(9-17(12)27-8-7-23-21(27)28)20-25-19(26-29-20)18-13(2)24-11-15-10-22-6-5-16(15)18/h3-4,9,11,22H,5-8,10H2,1-2H3,(H,23,28)
• InChIKey: VPRSQCGHKYDGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92101145
• LogD (pH = 7.4): 0.6392426
• Log P: 2.185361
• Molar Refractivity: 130.8035 cm^3
• Polarizability: 41.995823 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -3.1
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 3