3-propanamido-N-[1-(thiophen-2-yl)propyl]benzamide

• ChemBase ID: 624874
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(NC(c1sccc1)CC)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C17H20N2O2S/c1-3-14(15-9-6-10-22-15)19-17(21)12-7-5-8-13(11-12)18-16(20)4-2/h5-11,14H,3-4H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: KDEBYAAHYGBAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamido-N-[1-(thiophen-2-yl)propyl]benzamide
• IUPAC Traditional name: 3-propanamido-N-[1-(thiophen-2-yl)propyl]benzamide
• Synonyms: 3-(propionylamino)-N-[1-(2-thienyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5622602
• LogD (pH = 7.4): 3.5622602
• Log P: 3.5622604
• Molar Refractivity: 89.9683 cm^3
• Polarizability: 33.653996 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.15
• LOG S: -4.2
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6