N-(butan-2-yl)-3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 861433
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: N(C(=O)CCSC)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CSCCC(=O)N(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C14H22N2OS/c1-4-12(2)16(14(17)7-9-18-3)11-13-6-5-8-15-10-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3
• InChIKey: HHZNHEFRNPELNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(methylsulfanyl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-3-(methylthio)-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2056494
• LogD (pH = 7.4): 2.2769036
• Log P: 2.277913
• Molar Refractivity: 77.4876 cm^3
• Polarizability: 30.268705 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.97
• LOG S: -1.52
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7