N'-[2-(methylsulfanyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylbutanediamide

• ChemBase ID: 639323
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: C(=O)(N(CC1OCCC1)CCC)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CCCN(C(=O)CCC(=O)Nc1ccccc1SC)CC1CCCO1
• InChI: InChI=1S/C19H28N2O3S/c1-3-12-21(14-15-7-6-13-24-15)19(23)11-10-18(22)20-16-8-4-5-9-17(16)25-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,20,22)
• InChIKey: BFTUILBYVZDGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(methylsulfanyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylbutanediamide
• IUPAC Traditional name: N'-[2-(methylsulfanyl)phenyl]-N-(oxolan-2-ylmethyl)-N-propylsuccinamide
• Synonyms: N'-[2-(methylthio)phenyl]-N-propyl-N-(tetrahydrofuran-2-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6023648
• LogD (pH = 7.4): 2.6023643
• Log P: 2.602365
• Molar Refractivity: 103.7161 cm^3
• Polarizability: 39.686333 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.64
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9