3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 706193
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: n1c(noc1COC)CNC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H23N5O4/c1-26-12-16-21-15(22-27-16)11-19-18(25)20-14-7-5-13(6-8-14)17(24)23-9-3-2-4-10-23/h5-8H,2-4,9-12H2,1H3,(H2,19,20,25)
• InChIKey: RMHWVSFRAYZENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-[4-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.932529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3076599
• LogD (pH = 7.4): 1.3076588
• Log P: 1.30766
• Molar Refractivity: 101.1417 cm^3
• Polarizability: 36.83178 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.49
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6