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

• ChemBase ID: 379211
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C16H20FN3O3/c1-16(2,9-10-3-5-11(17)6-4-10)20-14(22)12-7-8-13(21)19-15(23)18-12/h3-6,12H,7-9H2,1-2H3,(H,20,22)(H2,18,19,21,23)
• InChIKey: HNMQJFFJVGVFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.422685
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0351139
• LogD (pH = 7.4): 1.0350738
• Log P: 1.0351145
• Molar Refractivity: 81.6903 cm^3
• Polarizability: 31.392647 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: 1.07
• LOG S: -2.46
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4