N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase ID: 712949
• Molecular Formular: C23H27ClN2O4S
• Molecular Mass: 462.98948
• Monoisotopic Mass: 462.13800603
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccc(s1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H27ClN2O4S/c1-15(24)14-30-20-12-17(8-9-19(20)29-3)13-26(18-6-4-5-11-25-22(18)27)23(28)21-10-7-16(2)31-21/h7-10,12,18H,1,4-6,11,13-14H2,2-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: FNPMNGHHABDSJO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-5-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)-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-5-methyl-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.367421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.164163
• LogD (pH = 7.4): 4.1641626
• Log P: 4.164163
• Molar Refractivity: 122.9847 cm^3
• Polarizability: 46.917202 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: -5.32
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7