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

• ChemBase ID: 500730
• Molecular Formular: C28H33NO4S
• Molecular Mass: 479.63092
• Monoisotopic Mass: 479.21302954
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H33NO4S/c1-31-27-12-3-2-8-23(27)13-14-28(30)29(21-25-10-5-16-32-25)20-22-7-4-9-24(19-22)33-17-15-26-11-6-18-34-26/h2-4,6-9,11-12,18-19,25H,5,10,13-17,20-21H2,1H3
• InChIKey: HTSFCXMKSHLHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4497075
• LogD (pH = 7.4): 5.4497075
• Log P: 5.4497075
• Molar Refractivity: 135.7438 cm^3
• Polarizability: 52.703842 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.55
• LOG S: -6.23
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11