2-amino-N-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]butanamide

• ChemBase ID: 272999
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c(oc2c1cc(NC(=O)C(N)CC)cc2)C(C)C
• Canonical SMILES: CCC(C(=O)Nc1ccc2c(c1)nc(o2)C(C)C)N
• InChI: InChI=1S/C14H19N3O2/c1-4-10(15)13(18)16-9-5-6-12-11(7-9)17-14(19-12)8(2)3/h5-8,10H,4,15H2,1-3H3,(H,16,18)
• InChIKey: BTIPUAZRSCRWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]butanamide
• IUPAC Traditional name: 2-amino-N-(2-isopropyl-1,3-benzoxazol-5-yl)butanamide
• Synonyms: 2-amino-N-[2-(propan-2-yl)-1,3-benzoxazol-5-yl]butanamide

Database IDs

• MDL Number: MFCD12703860
• PubChem SID: 164328909
• PubChem CID: 43711177

CALCULATED PROPERTIES

• Acid pKa: 12.87972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50131047
• LogD (pH = 7.4): 1.154285
• Log P: 2.0913193
• Molar Refractivity: 73.6058 cm^3
• Polarizability: 29.35778 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.179

Product Information

• Purity: 95%