N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 424958
• Molecular Formular: C17H22FN3O4
• Molecular Mass: 351.3726832
• Monoisotopic Mass: 351.15943442
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O4/c1-25-10-2-9-21(11-12-3-5-13(18)6-4-12)16(23)14-7-8-15(22)20-17(24)19-14/h3-6,14H,2,7-11H2,1H3,(H2,19,20,22,24)
• InChIKey: QHVZVPNPQYINBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.259058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28596112
• LogD (pH = 7.4): 0.28590247
• Log P: 0.28596187
• Molar Refractivity: 88.6839 cm^3
• Polarizability: 33.958363 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7