ethyl (2R)-3-(3-benzyl-3,4-dihydro-2H-1,3-benzoxazin-6-yl)-2-acetamidopropanoate

• ChemBase ID: 181420
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c12c(OCN(C1)Cc1ccccc1)ccc(c2)C[C@H](C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)[C@@H](Cc1ccc2c(c1)CN(CO2)Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C22H26N2O4/c1-3-27-22(26)20(23-16(2)25)12-18-9-10-21-19(11-18)14-24(15-28-21)13-17-7-5-4-6-8-17/h4-11,20H,3,12-15H2,1-2H3,(H,23,25)/t20-/m1/s1
• InChIKey: HGSLGZUOERLMMQ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-3-(3-benzyl-3,4-dihydro-2H-1,3-benzoxazin-6-yl)-2-acetamidopropanoate
• IUPAC Traditional name: ethyl (2R)-3-(3-benzyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2-acetamidopropanoate

Database IDs

• PubChem SID: 164237330
• PubChem CID: 1755928

CALCULATED PROPERTIES

• Acid pKa: 12.217162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6255813
• LogD (pH = 7.4): 2.8423328
• Log P: 2.8459382
• Molar Refractivity: 106.5368 cm^3
• Polarizability: 41.775883 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds