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

• ChemBase ID: 548898
• Molecular Formular: C23H27ClN2O4S
• Molecular Mass: 462.98948
• Monoisotopic Mass: 462.13800603
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC)c1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1sccc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H27ClN2O4S/c1-15-9-11-31-21(15)23(28)26(18-6-4-5-10-25-22(18)27)13-17-7-8-19(29-3)20(12-17)30-14-16(2)24/h7-9,11-12,18H,2,4-6,10,13-14H2,1,3H3,(H,25,27)/t18-/m0/s1
• InChIKey: WEEOETCRZUQTPM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0317235
• LogD (pH = 7.4): 4.0317235
• Log P: 4.0317235
• Molar Refractivity: 122.9696 cm^3
• Polarizability: 46.91358 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: 4.45
• LOG S: -5.19
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7