N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 584377
• Molecular Formular: C19H27ClN4O2
• Molecular Mass: 378.89628
• Monoisotopic Mass: 378.1822538
• SMILES: N1=C(CC(C(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)O1)C(C)C
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27ClN4O2/c1-4-23-8-10-24(11-9-23)18-14(20)6-5-7-15(18)21-19(25)17-12-16(13(2)3)22-26-17/h5-7,13,17H,4,8-12H2,1-3H3,(H,21,25)
• InChIKey: PUTVJFLEXCHTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1989007
• LogD (pH = 7.4): 3.568991
• Log P: 3.7158418
• Molar Refractivity: 105.9798 cm^3
• Polarizability: 39.979645 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.0
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 5