N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 602952
• Molecular Formular: C16H20FN3O3S
• Molecular Mass: 353.4117032
• Monoisotopic Mass: 353.12094074
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C16H20FN3O3S/c17-12-5-2-1-4-11(12)10-24-9-3-8-18-15(22)13-6-7-14(21)20-16(23)19-13/h1-2,4-5,13H,3,6-10H2,(H,18,22)(H2,19,20,21,23)
• InChIKey: FOVOWEOMQUXKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.462447
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9537595
• LogD (pH = 7.4): 0.9537228
• Log P: 0.95375997
• Molar Refractivity: 89.7648 cm^3
• Polarizability: 34.458057 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.82
• LOG S: -2.48
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7