4-fluoro-N-[3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]benzamide

• ChemBase ID: 708127
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN3O3/c1-11-10-19-14(21)7-9-20(11)15(22)6-8-18-16(23)12-2-4-13(17)5-3-12/h2-5,11H,6-10H2,1H3,(H,18,23)(H,19,21)
• InChIKey: BKOMNXQCAYXNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]benzamide
• Synonyms: 4-fluoro-N-[3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07755105
• LogD (pH = 7.4): -0.07755085
• Log P: -0.07755075
• Molar Refractivity: 82.6018 cm^3
• Polarizability: 31.187023 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.45
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4