3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 816385
• Molecular Formular: C15H14ClFN2O2S
• Molecular Mass: 340.8002632
• Monoisotopic Mass: 340.0448546
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H14ClFN2O2S/c16-12-11-8(17)4-3-6-10(11)22-13(12)15(21)19-9-5-1-2-7-18-14(9)20/h3-4,6,9H,1-2,5,7H2,(H,18,20)(H,19,21)/t9-/m0/s1
• InChIKey: BCPBSKRGIWRDJZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-[(3S)-2-oxo-3-azepanyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.522375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.759812
• LogD (pH = 7.4): 2.7598093
• Log P: 2.759812
• Molar Refractivity: 82.8693 cm^3
• Polarizability: 32.537266 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.1
• LOG S: -3.48
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2