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

• ChemBase ID: 398257
• Molecular Formular: C24H33ClN2O4
• Molecular Mass: 448.98282
• Monoisotopic Mass: 448.21288523
• SMILES: N(C(=O)CC1CCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN([C@H]1CCCCNC1=O)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H33ClN2O4/c1-17(25)16-31-22-13-19(10-11-21(22)30-2)15-27(20-9-5-6-12-26-24(20)29)23(28)14-18-7-3-4-8-18/h10-11,13,18,20H,1,3-9,12,14-16H2,2H3,(H,26,29)/t20-/m0/s1
• InChIKey: MBJPJXIVCBTNQV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.608781
• LogD (pH = 7.4): 3.6087813
• Log P: 3.6087816
• Molar Refractivity: 121.5443 cm^3
• Polarizability: 47.394947 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -4.22
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8