N-[2-(2,4-dichlorophenyl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 564942
• Molecular Formular: C14H15Cl2N3O3
• Molecular Mass: 344.1932
• Monoisotopic Mass: 343.04904672
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O3/c15-9-2-1-8(10(16)7-9)5-6-17-13(21)11-3-4-12(20)19-14(22)18-11/h1-2,7,11H,3-6H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: DSQWSOGRLNGEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenyl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[2-(2,4-dichlorophenyl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[2-(2,4-dichlorophenyl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.753705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4033478
• LogD (pH = 7.4): 1.4031601
• Log P: 1.4033502
• Molar Refractivity: 82.0265 cm^3
• Polarizability: 31.861843 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.53
• LOG S: -3.02
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4