ethyl 4-[(2,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate

• ChemBase ID: 78632
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N1(C(=O)OCC)CCN(Cc2ccc(cc2Cl)Cl)CCC1
• Canonical SMILES: CCOC(=O)N1CCCN(CC1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c1-2-21-15(20)19-7-3-6-18(8-9-19)11-12-4-5-13(16)10-14(12)17/h4-5,10H,2-3,6-9,11H2,1H3
• InChIKey: APDQBUZIBNSYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(2,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
• Synonyms: ethyl 4-(2,4-dichlorobenzyl)-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD01934964
• PubChem SID: 162043395
• PubChem CID: 2774073

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.203559
• Log P: 3.2328048
• Molar Refractivity: 85.7692 cm^3
• Polarizability: 33.37603 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.418307