1-[2-(1,3,4-oxadiazol-2-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea

• ChemBase ID: 407197
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(n(ccn1)CCCNC(=O)Nc1c(c2nnco2)cccc1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1c1nnco1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-13(2)16-19-9-11-24(16)10-5-8-20-18(25)22-15-7-4-3-6-14(15)17-23-21-12-26-17/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H2,20,22,25)
• InChIKey: DTDPLBGQZHRLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3,4-oxadiazol-2-yl)phenyl]-3-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}urea
• IUPAC Traditional name: 3-[3-(2-isopropylimidazol-1-yl)propyl]-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-N'-[2-(1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46929595
• LogD (pH = 7.4): 1.2825917
• Log P: 1.4407701
• Molar Refractivity: 110.9696 cm^3
• Polarizability: 37.286797 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.82
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7