3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide

• ChemBase ID: 317315
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H19FN4O2/c17-10-4-5-11-13(9-10)20-14(19-11)6-7-15(22)21-12-3-1-2-8-18-16(12)23/h4-5,9,12H,1-3,6-8H2,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: PCBBBXOOBSYYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650266
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.48672444
• LogD (pH = 7.4): 0.71981823
• Log P: 0.72390604
• Molar Refractivity: 81.9286 cm^3
• Polarizability: 32.586258 Å^3
• Polar Surface Area: 86.88 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: 0.39
• LOG S: -1.85
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4