N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 853887
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H20N4O2/c20-15(17-6-5-12-9-16-11-18-12)14-4-3-13(21-14)10-19-7-1-2-8-19/h3-4,9,11H,1-2,5-8,10H2,(H,16,18)(H,17,20)
• InChIKey: NCDKZJKCUAJBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.861986
• LogD (pH = 7.4): -0.37451893
• Log P: 0.2994919
• Molar Refractivity: 80.1298 cm^3
• Polarizability: 30.14588 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.38
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6