3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 826543
• Molecular Formular: C15H16F2N2OS
• Molecular Mass: 310.3621464
• Monoisotopic Mass: 310.09514058
• SMILES: c1(c(ccc(c1)F)F)CNCCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)CCNCc1cc(F)ccc1F
• InChI: InChI=1S/C15H16F2N2OS/c16-12-3-4-14(17)11(8-12)9-18-6-5-15(20)19-10-13-2-1-7-21-13/h1-4,7-8,18H,5-6,9-10H2,(H,19,20)
• InChIKey: TXQNZJKRLGKEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[(2,5-difluorobenzyl)amino]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966707
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.040433977
• LogD (pH = 7.4): 1.7731777
• Log P: 2.5860825
• Molar Refractivity: 78.7442 cm^3
• Polarizability: 29.908146 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.72
• LOG S: -3.79
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7