2-chloro-N-methyl-5-(5-methylfuran-2-yl)benzamide

• ChemBase ID: 689665
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(cc(c2oc(cc2)C)ccc1Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1ccc(o1)C
• InChI: InChI=1S/C13H12ClNO2/c1-8-3-6-12(17-8)9-4-5-11(14)10(7-9)13(16)15-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: FMOYYGIKABFVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-5-(5-methylfuran-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-methyl-5-(5-methylfuran-2-yl)benzamide
• Synonyms: 2-chloro-N-methyl-5-(5-methyl-2-furyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.55864
• LogD (pH = 7.4): 2.5586398
• Log P: 2.5586402
• Molar Refractivity: 67.5147 cm^3
• Polarizability: 26.461191 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.19
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2