3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 530726
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CCC1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21FN4O3S/c1-25(23,24)21-8-2-7-20(9-10-21)16(22)6-5-15-18-13-4-3-12(17)11-14(13)19-15/h3-4,11H,2,5-10H2,1H3,(H,18,19)
• InChIKey: SUJQAPZWTNKVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one
• Synonyms: 5-fluoro-2-{3-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.617625
• LogD (pH = 7.4): -0.38452286
• Log P: -0.38044462
• Molar Refractivity: 90.9222 cm^3
• Polarizability: 36.726883 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.0
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3