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

• ChemBase ID: 82348
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: N1(C(=O)c2c(cccc2)OC1CCCl)OC(=O)Nc1ccccc1
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1OC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H15ClN2O4/c18-11-10-15-20(16(21)13-8-4-5-9-14(13)23-15)24-17(22)19-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,22)
• InChIKey: VRSKQVVJNBPELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122949
• PubChem SID: 162069467
• PubChem CID: 2778409

CALCULATED PROPERTIES

• Acid pKa: 12.583132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0264473
• LogD (pH = 7.4): 4.0264444
• Log P: 4.0264473
• Molar Refractivity: 89.1079 cm^3
• Polarizability: 33.845554 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true