2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl N-(propan-2-yl)carbamate

• ChemBase ID: 82350
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: N1(C(=O)c2c(cccc2)OC1CCCl)OC(=O)NC(C)C
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1OC(=O)NC(C)C
• InChI: InChI=1S/C14H17ClN2O4/c1-9(2)16-14(19)21-17-12(7-8-15)20-11-6-4-3-5-10(11)13(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)
• InChIKey: PBJDXODBMAGCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl N-(propan-2-yl)carbamate
• IUPAC Traditional name: 2-(2-chloroethyl)-4-oxo-2H-1,3-benzoxazin-3-yl N-isopropylcarbamate
• Synonyms: 2-(2-chloroethyl)-4-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl N-isopropylcarbamate

Database IDs

• MDL Number: MFCD00122956
• PubChem SID: 162069469
• PubChem CID: 2778412

CALCULATED PROPERTIES

• Acid pKa: 13.237582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7822618
• LogD (pH = 7.4): 2.7822611
• Log P: 2.7822618
• Molar Refractivity: 76.7169 cm^3
• Polarizability: 29.838959 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true