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

• ChemBase ID: 82349
• Molecular Formular: C17H14Cl2N2O4
• Molecular Mass: 381.21006
• Monoisotopic Mass: 380.0330623
• SMILES: N1(C(=O)c2c(cccc2)OC1CCCl)OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1OC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C17H14Cl2N2O4/c18-10-9-15-21(16(22)13-3-1-2-4-14(13)24-15)25-17(23)20-12-7-5-11(19)6-8-12/h1-8,15H,9-10H2,(H,20,23)
• InChIKey: YHIHXGLBLWTPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00105206
• PubChem SID: 162069468
• PubChem CID: 2778410

CALCULATED PROPERTIES

• Acid pKa: 12.570051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6304917
• LogD (pH = 7.4): 4.630489
• Log P: 4.6304917
• Molar Refractivity: 93.9127 cm^3
• Polarizability: 35.773144 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true