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

• ChemBase ID: 702655
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCCCc2c(onc2C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H19N7O2/c1-11-15(12(2)25-20-11)4-3-9-17-16(24)19-13-5-7-14(8-6-13)23-10-18-21-22-23/h5-8,10H,3-4,9H2,1-2H3,(H2,17,19,24)
• InChIKey: WAEVZHJIPLVVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5689125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2916367
• LogD (pH = 7.4): 1.2916902
• Log P: 1.291691
• Molar Refractivity: 96.5811 cm^3
• Polarizability: 34.50408 Å^3
• Polar Surface Area: 110.76 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: 1.39
• LOG S: -2.88
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6