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

• ChemBase ID: 508991
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)25-16-9-7-15(8-10-16)12-21(18(22)13-24-3)17-6-4-5-11-20-19(17)23/h7-10,14,17H,4-6,11-13H2,1-3H3,(H,20,23)/t17-/m0/s1
• InChIKey: YICSPSDQTDURAD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5401663
• LogD (pH = 7.4): 1.5401661
• Log P: 1.5401663
• Molar Refractivity: 95.6467 cm^3
• Polarizability: 37.33505 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -1.35
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5