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

• ChemBase ID: 695901
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(C(=O)N2C(C(=O)NCc3ncccc3)CNCC2)noc(c1)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1noc(c1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-12(2)16-9-14(22-26-16)18(25)23-8-7-19-11-15(23)17(24)21-10-13-5-3-4-6-20-13/h3-6,9,12,15,19H,7-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: CUOJIQDUBXJRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3220541
• LogD (pH = 7.4): 0.101147
• Log P: 0.2677078
• Molar Refractivity: 95.3828 cm^3
• Polarizability: 36.401356 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: -1.64
• LOG S: -0.41
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5