N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide

• ChemBase ID: 610956
• Molecular Formular: C24H31NO3S
• Molecular Mass: 413.57284
• Monoisotopic Mass: 413.20246486
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccc(c1)OCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C24H31NO3S/c26-24(21-7-2-1-3-8-21)25(16-23-10-5-12-27-23)15-19-6-4-9-22(14-19)28-17-20-11-13-29-18-20/h4,6,9,11,13-14,18,21,23H,1-3,5,7-8,10,12,15-17H2
• InChIKey: YXFLIDCNSVBSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-{[3-(thiophen-3-ylmethoxy)phenyl]methyl}cyclohexanecarboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-[3-(3-thienylmethoxy)benzyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.020871
• LogD (pH = 7.4): 5.020872
• Log P: 5.020872
• Molar Refractivity: 116.5104 cm^3
• Polarizability: 45.46446 Å^3
• Polar Surface Area: 38.77 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: 5.24
• LOG S: -5.6
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8