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

• ChemBase ID: 503859
• Molecular Formular: C22H29NO3S
• Molecular Mass: 387.53556
• Monoisotopic Mass: 387.18681479
• SMILES: N(C(=O)C(C)C)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(C(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)C
• InChI: InChI=1S/C22H29NO3S/c1-17(2)22(24)23(16-20-8-4-11-25-20)15-18-6-3-7-19(14-18)26-12-10-21-9-5-13-27-21/h3,5-7,9,13-14,17,20H,4,8,10-12,15-16H2,1-2H3
• InChIKey: CEULBVKRKSTHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5719924
• LogD (pH = 7.4): 4.5719924
• Log P: 4.5719924
• Molar Refractivity: 109.1591 cm^3
• Polarizability: 42.43517 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -4.88
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8