3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 859625
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(16(2)28-24-15)10-7-11-22-21(27)23-18-9-6-8-17(14-18)20(26)25-12-4-3-5-13-25/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H2,22,23,27)
• InChIKey: GATOJSSNKWBUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4025707
• LogD (pH = 7.4): 2.402624
• Log P: 2.402625
• Molar Refractivity: 110.66 cm^3
• Polarizability: 40.461685 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.78
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6