N-(2-chloro-4-fluoro-5-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 332707
• Molecular Formular: C14H17ClFN3O2
• Molecular Mass: 313.7550832
• Monoisotopic Mass: 313.0993327
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(C)c(cc1Cl)F)C
• InChI: InChI=1S/C14H17ClFN3O2/c1-8-5-12(10(15)6-11(8)16)18-14(21)19-4-3-13(20)17-7-9(19)2/h5-6,9H,3-4,7H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: GSYJWDHOBNNWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-fluoro-5-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-4-fluoro-5-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-chloro-4-fluoro-5-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.116495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9617102
• LogD (pH = 7.4): 1.9617026
• Log P: 1.9617103
• Molar Refractivity: 79.4062 cm^3
• Polarizability: 29.47588 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.32
• LOG S: -3.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1