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

• ChemBase ID: 534032
• Molecular Formular: C22H25ClN2O4S
• Molecular Mass: 448.9629
• Monoisotopic Mass: 448.12235597
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H25ClN2O4S/c1-15(23)14-29-19-12-16(8-9-18(19)28-2)13-25(22(27)20-7-5-11-30-20)17-6-3-4-10-24-21(17)26/h5,7-9,11-12,17H,1,3-4,6,10,13-14H2,2H3,(H,24,26)/t17-/m0/s1
• InChIKey: HOZZKTQLTZUDJY-KRWDZBQOSA-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]thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.254278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5183022
• LogD (pH = 7.4): 3.5183017
• Log P: 3.5183022
• Molar Refractivity: 117.9284 cm^3
• Polarizability: 45.162136 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.92
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7