1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 361642
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(C(=O)N2C(C(=O)NCc3ccncc3)CNCC2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCNCC1C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C18H23N5O3/c1-12(2)14-9-16(26-22-14)18(25)23-8-7-20-11-15(23)17(24)21-10-13-3-5-19-6-4-13/h3-6,9,12,15,20H,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: MBRVBFWGYMHXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6732216
• LogD (pH = 7.4): -0.15971856
• Log P: 0.008222439
• Molar Refractivity: 95.8021 cm^3
• Polarizability: 36.39793 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.84
• LOG S: -0.24
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5