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

• ChemBase ID: 609514
• Molecular Formular: C28H33NO4S
• Molecular Mass: 479.63092
• Monoisotopic Mass: 479.21302954
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C28H33NO4S/c1-31-27-10-3-2-7-24(27)11-12-28(30)29(20-26-9-5-15-32-26)19-23-6-4-8-25(18-23)33-16-13-22-14-17-34-21-22/h2-4,6-8,10,14,17-18,21,26H,5,9,11-13,15-16,19-20H2,1H3
• InChIKey: IHTAPWNUBZAUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.317268
• LogD (pH = 7.4): 5.3172684
• Log P: 5.3172684
• Molar Refractivity: 135.8493 cm^3
• Polarizability: 52.700665 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: -6.19
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11