N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase ID: 379767
• Molecular Formular: C19H25ClN2O4
• Molecular Mass: 380.8658
• Monoisotopic Mass: 380.15028497
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN([C@H]1CCCCNC1=O)C(=O)C
• InChI: InChI=1S/C19H25ClN2O4/c1-13(20)12-26-18-10-15(7-8-17(18)25-3)11-22(14(2)23)16-6-4-5-9-21-19(16)24/h7-8,10,16H,1,4-6,9,11-12H2,2-3H3,(H,21,24)/t16-/m0/s1
• InChIKey: OSGDTEUJLZSDNW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7512465
• LogD (pH = 7.4): 1.7512462
• Log P: 1.7512465
• Molar Refractivity: 100.368 cm^3
• Polarizability: 38.93899 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: 2.59
• LOG S: -2.22
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6