N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase ID: 546169
• Molecular Formular: C17H21NOS
• Molecular Mass: 287.41974
• Monoisotopic Mass: 287.1343853
• SMILES: C(#Cc1ccccc1)CN(C(=O)CSC)C1CCCC1
• Canonical SMILES: CSCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H21NOS/c1-20-14-17(19)18(16-11-5-6-12-16)13-7-10-15-8-3-2-4-9-15/h2-4,8-9,16H,5-6,11-14H2,1H3
• InChIKey: BMCAFLKMEMIING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC Traditional name: N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• Synonyms: N-cyclopentyl-2-(methylthio)-N-(3-phenylprop-2-yn-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5836575
• LogD (pH = 7.4): 3.5836575
• Log P: 3.5836575
• Molar Refractivity: 83.3972 cm^3
• Polarizability: 33.030796 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.28
• LOG S: -4.1
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6