1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase ID: 787432
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1c(onc1CCNC(=O)Nc1cc(OC2CCCC2)ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H26N4O4/c25-20(21-11-10-18-23-19(28-24-18)17-9-4-12-26-17)22-14-5-3-8-16(13-14)27-15-6-1-2-7-15/h3,5,8,13,15,17H,1-2,4,6-7,9-12H2,(H2,21,22,25)
• InChIKey: KSKSSOFJVMRCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• Synonyms: N-[3-(cyclopentyloxy)phenyl]-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.156453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0842447
• LogD (pH = 7.4): 3.084244
• Log P: 3.0842447
• Molar Refractivity: 104.99 cm^3
• Polarizability: 39.426918 Å^3
• Polar Surface Area: 98.51 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: 2.36
• LOG S: -4.03
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 7