N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide

• ChemBase ID: 722934
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C15H22N2O3/c1-3-7-14(19)15(20)17(13(4-2)11-18)10-12-8-5-6-9-16-12/h5-6,8-9,13,18H,3-4,7,10-11H2,1-2H3
• InChIKey: LUVAEVXMVWCHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)pentanamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-2-oxo-N-(pyridin-2-ylmethyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6709985
• LogD (pH = 7.4): 1.6884288
• Log P: 1.688656
• Molar Refractivity: 76.0018 cm^3
• Polarizability: 29.753742 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -0.47
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 8