1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

• ChemBase ID: 856114
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1nc(sc1CNC(=O)Nc1cc2c(cc1)COC2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C14H16N4O2S/c1-2-12-17-18-13(21-12)6-15-14(19)16-11-4-3-9-7-20-8-10(9)5-11/h3-5H,2,6-8H2,1H3,(H2,15,16,19)
• InChIKey: GCMBZSBGTSZVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.408806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1243751
• LogD (pH = 7.4): 1.1243765
• Log P: 1.124377
• Molar Refractivity: 82.9545 cm^3
• Polarizability: 30.150398 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.46
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 4