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

• ChemBase ID: 422370
• Molecular Formular: C24H33NO3S
• Molecular Mass: 415.58872
• Monoisotopic Mass: 415.21811492
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)CC
• InChI: InChI=1S/C24H33NO3S/c1-3-20(4-2)24(26)25(18-22-10-6-13-27-22)17-19-8-5-9-21(16-19)28-14-12-23-11-7-15-29-23/h5,7-9,11,15-16,20,22H,3-4,6,10,12-14,17-18H2,1-2H3
• InChIKey: VQOBDJLUZXOFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.461129
• LogD (pH = 7.4): 5.4611297
• Log P: 5.4611297
• Molar Refractivity: 118.3611 cm^3
• Polarizability: 46.116913 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.43
• LOG S: -5.24
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9