3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 334761
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(c2ocnc2)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cccc(c1)c1cnco1)C)C
• InChI: InChI=1S/C18H21N5O3/c1-12(2)7-16-21-17(26-22-16)10-23(3)18(24)20-14-6-4-5-13(8-14)15-9-19-11-25-15/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,20,24)
• InChIKey: WLOHLAGPYKKNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.136955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6086507
• LogD (pH = 7.4): 2.6086564
• Log P: 2.6086571
• Molar Refractivity: 98.0708 cm^3
• Polarizability: 37.122494 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -3.28
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 6