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

• ChemBase ID: 771752
• Molecular Formular: C23H29NO3S
• Molecular Mass: 399.54626
• Monoisotopic Mass: 399.18681479
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC
• InChI: InChI=1S/C23H29NO3S/c1-3-4-11-23(25)24(19-8-5-6-9-19)16-18-12-13-21(26-2)22(15-18)27-17-20-10-7-14-28-20/h3,7,10,12-15,19H,1,4-6,8-9,11,16-17H2,2H3
• InChIKey: KIVKCJDZJPADHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1039352
• LogD (pH = 7.4): 5.1039357
• Log P: 5.1039357
• Molar Refractivity: 113.587 cm^3
• Polarizability: 44.09787 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.61
• LOG S: -5.71
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9