[(4E)-3-pentadecyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-ylidene]amino acetate

• ChemBase ID: 203548
• Molecular Formular: C24H40N2O3
• Molecular Mass: 404.586
• Monoisotopic Mass: 404.30389315
• SMILES: c12c(onc1CCCCCCCCCCCCCCC)CCC/C/2=N\OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCc1noc2c1/C(=N/OC(=O)C)/CCC2
• InChI: InChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-24-22(25-28-20(2)27)18-16-19-23(24)29-26-21/h3-19H2,1-2H3/b25-22+
• InChIKey: NTQMIYPICFRDEH-YYDJUVGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4E)-3-pentadecyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-ylidene]amino acetate
• IUPAC Traditional name: [(4E)-3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino acetate

Database IDs

• PubChem SID: 164259458
• PubChem CID: 6374102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.173412
• LogD (pH = 7.4): 7.1734347
• Log P: 7.173435
• Molar Refractivity: 117.8048 cm^3
• Polarizability: 45.578594 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds