5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 664978
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c1(oc(cc1)CNCCC(=O)Nc1cc(Cl)ccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCCC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-18-16(22)14-6-5-13(23-14)10-19-8-7-15(21)20-12-4-2-3-11(17)9-12/h2-6,9,19H,7-8,10H2,1H3,(H,18,22)(H,20,21)
• InChIKey: PZIKJZBTAOFJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-[({2-[(3-chlorophenyl)carbamoyl]ethyl}amino)methyl]-N-methylfuran-2-carboxamide
• Synonyms: 5-[({3-[(3-chlorophenyl)amino]-3-oxopropyl}amino)methyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506708
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.541392
• LogD (pH = 7.4): 1.0414705
• Log P: 1.3395014
• Molar Refractivity: 89.4156 cm^3
• Polarizability: 33.475998 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -3.08
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 7