(2E)-3-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}prop-2-enamide

• ChemBase ID: 714017
• Molecular Formular: C25H29ClN2O3
• Molecular Mass: 440.96236
• Monoisotopic Mass: 440.18667048
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C25H29ClN2O3/c1-18(2)31-21-13-10-19(11-14-21)17-28(23-9-5-6-16-27-25(23)30)24(29)15-12-20-7-3-4-8-22(20)26/h3-4,7-8,10-15,18,23H,5-6,9,16-17H2,1-2H3,(H,27,30)/b15-12+/t23-/m0/s1
• InChIKey: IBGNAEZHHYZRPT-UXZSZYKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.677764
• LogD (pH = 7.4): 4.677764
• Log P: 4.6777644
• Molar Refractivity: 124.4143 cm^3
• Polarizability: 47.92187 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: 5.31
• LOG S: -4.87
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6