N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}cyclobutanecarboxamide

• ChemBase ID: 438501
• Molecular Formular: C23H29NO3S
• Molecular Mass: 399.54626
• Monoisotopic Mass: 399.18681479
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)C1CCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)C1CCC1)C1CCCC1
• InChI: InChI=1S/C23H29NO3S/c1-26-21-12-11-17(14-22(21)27-16-20-10-5-13-28-20)15-24(19-8-2-3-9-19)23(25)18-6-4-7-18/h5,10-14,18-19H,2-4,6-9,15-16H2,1H3
• InChIKey: BYPATAYESMTWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}cyclobutanecarboxamide
• Synonyms: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0426145
• LogD (pH = 7.4): 5.0426154
• Log P: 5.0426154
• Molar Refractivity: 111.7142 cm^3
• Polarizability: 43.612583 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: 4.42
• LOG S: -4.95
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7