N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase ID: 472913
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: s1c(nnc1CCCNC(=O)c1ccc(c2oc(cc2)C)cc1)N
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C17H18N4O2S/c1-11-4-9-14(23-11)12-5-7-13(8-6-12)16(22)19-10-2-3-15-20-21-17(18)24-15/h4-9H,2-3,10H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: UYIIQZNZQIUMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(5-methylfuran-2-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(5-methyl-2-furyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.908275
• LogD (pH = 7.4): 1.9082791
• Log P: 1.9082792
• Molar Refractivity: 95.6088 cm^3
• Polarizability: 35.910755 Å^3
• Polar Surface Area: 94.04 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: 2.36
• LOG S: -3.71
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6