3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase ID: 784128
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-10-8-12-9-13(4-5-14(12)22-10)18-15(21)17-6-3-7-23-16-20-19-11(2)24-16/h4-5,9-10H,3,6-8H2,1-2H3,(H2,17,18,21)
• InChIKey: YKNWXXLXPADNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3683572
• LogD (pH = 7.4): 2.3683596
• Log P: 2.3683596
• Molar Refractivity: 99.6937 cm^3
• Polarizability: 36.816185 Å^3
• Polar Surface Area: 76.14 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: 2.94
• LOG S: -4.37
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6