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

• ChemBase ID: 579489
• Molecular Formular: C15H16N4O3S2
• Molecular Mass: 364.44254
• Monoisotopic Mass: 364.06638239
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)17-11-4-3-10-8-22-13(20)12(10)7-11/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,21)
• InChIKey: RTULZTVZNQVYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.130662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6242691
• LogD (pH = 7.4): 1.6242708
• Log P: 1.6242716
• Molar Refractivity: 96.082 cm^3
• Polarizability: 35.166935 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6