N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide

• ChemBase ID: 761339
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: N(C(=O)C(Sc1ncccc1)C)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(Sc1ccccn1)C)C1CC1
• InChI: InChI=1S/C19H22N2O2S/c1-14(24-18-9-5-6-12-20-18)19(22)21(16-10-11-16)13-15-7-3-4-8-17(15)23-2/h3-9,12,14,16H,10-11,13H2,1-2H3
• InChIKey: KWQPNCSLSHMSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• IUPAC Traditional name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• Synonyms: N-cyclopropyl-N-(2-methoxybenzyl)-2-(pyridin-2-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3838446
• LogD (pH = 7.4): 3.386405
• Log P: 3.3864377
• Molar Refractivity: 97.6022 cm^3
• Polarizability: 37.97064 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.31
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7