1-[(5-chlorofuran-2-yl)methyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 857097
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C1(C(=O)NC)CN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-13-11(15)8-4-5-14(6-8)7-9-2-3-10(12)16-9/h2-3,8H,4-7H2,1H3,(H,13,15)
• InChIKey: ZPXVXQWGNRWMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorofuran-2-yl)methyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[(5-chlorofuran-2-yl)methyl]-N-methylpyrrolidine-3-carboxamide
• Synonyms: 1-[(5-chloro-2-furyl)methyl]-N-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.376907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8652673
• LogD (pH = 7.4): -0.117018364
• Log P: 0.49512744
• Molar Refractivity: 62.1433 cm^3
• Polarizability: 24.088608 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.44
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3