N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase ID: 468464
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)Nc1n(ncc1)C(CC)C
• Canonical SMILES: CCC(n1nccc1NC(=O)CCn1c(=O)oc2c1cc(C)cc2)C
• InChI: InChI=1S/C18H22N4O3/c1-4-13(3)22-16(7-9-19-22)20-17(23)8-10-21-14-11-12(2)5-6-15(14)25-18(21)24/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,20,23)
• InChIKey: NWXBDTDDRALHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC Traditional name: 3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(sec-butyl)pyrazol-3-yl]propanamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6713934
• LogD (pH = 7.4): 2.671467
• Log P: 2.6714685
• Molar Refractivity: 105.3307 cm^3
• Polarizability: 35.509907 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.06
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6