1-[2-({5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 743712
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n1c(onc1COC)c1cnc(NCCN2C(=O)NCC2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCN1CCNC1=O
• InChI: InChI=1S/C14H18N6O3/c1-22-9-12-18-13(23-19-12)10-2-3-11(17-8-10)15-4-6-20-7-5-16-14(20)21/h2-3,8H,4-7,9H2,1H3,(H,15,17)(H,16,21)
• InChIKey: QPUYHRQCEBBRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-[2-({5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.061002754
• LogD (pH = 7.4): 0.1803758
• Log P: 0.18214382
• Molar Refractivity: 95.0986 cm^3
• Polarizability: 31.244747 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -2.26
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 7