3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[(4-methoxyphenyl)methyl]urea

• ChemBase ID: 492941
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: s1c(nnc1NC(=O)NCc1ccc(cc1)OC)c1occc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1nnc(s1)c1ccco1
• InChI: InChI=1S/C15H14N4O3S/c1-21-11-6-4-10(5-7-11)9-16-14(20)17-15-19-18-13(23-15)12-3-2-8-22-12/h2-8H,9H2,1H3,(H2,16,17,19,20)
• InChIKey: HTULAQBIRHWTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[(4-methoxyphenyl)methyl]urea
• IUPAC Traditional name: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[(4-methoxyphenyl)methyl]urea
• Synonyms: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-N'-(4-methoxybenzyl)urea

CALCULATED PROPERTIES

JChem

• Log P: 2.2122016
• Molar Refractivity: 97.8672 cm^3
• Polarizability: 32.60617 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.251773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2121942
• LogD (pH = 7.4): 2.2116215

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -4.05
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2