N-(2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 439127
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C16H20N4O3/c1-11(2)8-13-9-14(23-20-13)16(22)19-7-6-18-15(21)12-4-3-5-17-10-12/h3-5,9-11H,6-8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: VWKBTMUWESITKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-(2-{[(3-isobutylisoxazol-5-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4462595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54886466
• LogD (pH = 7.4): 0.553868
• Log P: 0.5539673
• Molar Refractivity: 85.6278 cm^3
• Polarizability: 31.717548 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.92
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7