N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 516461
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CCC(c3n[nH]cc3C)CC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C19H23N5O3/c1-3-24-15-5-4-14(10-16(15)27-19(24)26)21-18(25)23-8-6-13(7-9-23)17-12(2)11-20-22-17/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: TYEXAZPMMOURFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1226122
• LogD (pH = 7.4): 2.1226933
• Log P: 2.1226954
• Molar Refractivity: 102.5781 cm^3
• Polarizability: 37.848877 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.48
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 3