3-({[(4-cyclohexylphenyl)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 643705
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nc(no1)CNC(=O)Nc1ccc(cc1)C1CCCCC1)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c18-15(23)16-21-14(22-25-16)10-19-17(24)20-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,23)(H2,19,20,24)
• InChIKey: TTWHBFUSNUDFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-cyclohexylphenyl)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-({[(4-cyclohexylphenyl)carbamoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-[({[(4-cyclohexylphenyl)amino]carbonyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.141975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4753883
• LogD (pH = 7.4): 2.4753377
• Log P: 2.4753888
• Molar Refractivity: 93.981 cm^3
• Polarizability: 34.211376 Å^3
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 123.14 Å^2
• Rotatable Bonds: 5