N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 373864
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C1(C(=O)NCCCSCc2occc2)CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C14H22N2O2S/c1-16-7-5-12(10-16)14(17)15-6-3-9-19-11-13-4-2-8-18-13/h2,4,8,12H,3,5-7,9-11H2,1H3,(H,15,17)
• InChIKey: RKAKBCUJBUUPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-methylpyrrolidine-3-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.423029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3955004
• LogD (pH = 7.4): -0.9574133
• Log P: 0.924623
• Molar Refractivity: 79.3779 cm^3
• Polarizability: 30.67787 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.05
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7