N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide

• ChemBase ID: 646442
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-7(2)10-6-9(8(3)19-10)12(18)15-5-4-11-16-17-13(14)20-11/h6-7H,4-5H2,1-3H3,(H2,14,17)(H,15,18)
• InChIKey: NBNMHICGOVLMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-2-methylfuran-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1394441
• LogD (pH = 7.4): 1.1394478
• Log P: 1.139448
• Molar Refractivity: 79.9854 cm^3
• Polarizability: 28.665735 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.01
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5