N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide

• ChemBase ID: 427683
• Molecular Formular: C27H28N2O2S
• Molecular Mass: 444.58842
• Monoisotopic Mass: 444.18714915
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N(Cc1cc2c(s1)cccc2)C)c1ccccc1)C
• InChI: InChI=1S/C27H28N2O2S/c1-28(2)17-23-15-21(20-9-5-4-6-10-20)13-14-25(23)31-19-27(30)29(3)18-24-16-22-11-7-8-12-26(22)32-24/h4-16H,17-19H2,1-3H3
• InChIKey: GMUVISFUBMZOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-methylacetamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.566296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6190867
• LogD (pH = 7.4): 4.393221
• Log P: 5.255527
• Molar Refractivity: 131.6371 cm^3
• Polarizability: 53.426014 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.7
• LOG S: -5.17
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7