5-(methoxymethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-2-carboxamide

• ChemBase ID: 862178
• Molecular Formular: C13H20N2O5S
• Molecular Mass: 316.3733
• Monoisotopic Mass: 316.10929275
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H20N2O5S/c1-19-10-11-4-5-12(20-11)13(16)14-6-9-21(17,18)15-7-2-3-8-15/h4-5H,2-3,6-10H2,1H3,(H,14,16)
• InChIKey: DXUKCMPXVIJYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79784894
• LogD (pH = 7.4): -0.7978491
• Log P: -0.79784894
• Molar Refractivity: 77.4247 cm^3
• Polarizability: 30.188257 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.0
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6