N-cycloheptyl-3-[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)amino]propanamide

• ChemBase ID: 527420
• Molecular Formular: C14H24N2O3S
• Molecular Mass: 300.41696
• Monoisotopic Mass: 300.15076364
• SMILES: S1(=O)(=O)C=CC(C1)NCCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H24N2O3S/c17-14(16-12-5-3-1-2-4-6-12)7-9-15-13-8-10-20(18,19)11-13/h8,10,12-13,15H,1-7,9,11H2,(H,16,17)
• InChIKey: JRGSJYVCCICTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]propanamide
• IUPAC Traditional name: N-cycloheptyl-3-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)amino]propanamide
• Synonyms: N-cycloheptyl-3-[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.496415
• LogD (pH = 7.4): 0.032629263
• Log P: 0.2789386
• Molar Refractivity: 78.2726 cm^3
• Polarizability: 31.746283 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.81
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5