2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 509405
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN([C@H]1CCCCNC1=O)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2O3/c1-17(2)30-21-12-8-19(9-13-21)16-27(22-5-3-4-14-26-24(22)29)23(28)15-18-6-10-20(25)11-7-18/h6-13,17,22H,3-5,14-16H2,1-2H3,(H,26,29)/t22-/m0/s1
• InChIKey: ZSTODQSVBOXGTA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: 2-(4-fluorophenyl)-N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6913295
• LogD (pH = 7.4): 3.6913292
• Log P: 3.6913295
• Molar Refractivity: 114.1316 cm^3
• Polarizability: 44.039684 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -3.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6