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

• ChemBase ID: 504487
• Molecular Formular: C25H33NO3S
• Molecular Mass: 427.59942
• Monoisotopic Mass: 427.21811492
• SMILES: N(C(=O)C1CCCCC1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C25H33NO3S/c27-25(22-7-2-1-3-8-22)26(18-24-10-5-13-28-24)17-21-6-4-9-23(16-21)29-14-11-20-12-15-30-19-20/h4,6,9,12,15-16,19,22,24H,1-3,5,7-8,10-11,13-14,17-18H2
• InChIKey: XXAZBGGXQHIFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.309532
• LogD (pH = 7.4): 5.309533
• Log P: 5.309533
• Molar Refractivity: 121.2654 cm^3
• Polarizability: 47.2271 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.57
• LOG S: -5.91
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9