ethyl 4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 482704
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1CNC(=O)Nc1ccc(C(=O)OCC)cc1)C1CCCCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H24N4O4/c1-2-26-18(24)14-8-10-15(11-9-14)21-19(25)20-12-16-22-17(23-27-16)13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3,(H2,20,21,25)
• InChIKey: JQLRDSNXAWGWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: ethyl 4-({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzoate
• Synonyms: ethyl 4-[({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.16
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 3.8

JChem

• Molar Refractivity: 101.6506 cm^3
• Polarizability: 37.612793 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.745601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8742387
• LogD (pH = 7.4): 3.874237
• Log P: 3.874239