N-[2-(methylsulfanyl)phenyl]-N'-(oxan-2-ylmethyl)butanediamide

• ChemBase ID: 514488
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: N(C(=O)CCC(=O)NCC1OCCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H24N2O3S/c1-23-15-8-3-2-7-14(15)19-17(21)10-9-16(20)18-12-13-6-4-5-11-22-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
• InChIKey: XPQJEFKDJIYLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)phenyl]-N'-(oxan-2-ylmethyl)butanediamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)phenyl]-N'-(oxan-2-ylmethyl)succinamide
• Synonyms: N-[2-(methylthio)phenyl]-N'-(tetrahydro-2H-pyran-2-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9439272
• LogD (pH = 7.4): 1.9439265
• Log P: 1.9439272
• Molar Refractivity: 94.1478 cm^3
• Polarizability: 36.008476 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.47
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7