N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 596662
• Molecular Formular: C26H28N2O2S
• Molecular Mass: 432.57772
• Monoisotopic Mass: 432.18714915
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C26H28N2O2S/c1-20-13-16-31-25(20)26(29)28(18-22-11-14-27-15-12-22)17-21-7-9-24(10-8-21)30-19-23-5-3-2-4-6-23/h2-3,7-16,23H,4-6,17-19H2,1H3
• InChIKey: XBMMOUGIWNLGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-3-methyl-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 48.148758 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.413908
• LogD (pH = 7.4): 5.521886
• Log P: 5.523505
• Molar Refractivity: 127.254 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 4.8
• LOG S: -7.06