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

• ChemBase ID: 833237
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: n1nc(c(s1)CNC(=O)Nc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCc1snnc1C
• InChI: InChI=1S/C14H16N4O2S/c1-8-5-10-6-11(3-4-12(10)20-8)16-14(19)15-7-13-9(2)17-18-21-13/h3-4,6,8H,5,7H2,1-2H3,(H2,15,16,19)
• InChIKey: FATOARWLVMGQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9768984
• LogD (pH = 7.4): 1.9768993
• Log P: 1.9768993
• Molar Refractivity: 81.9722 cm^3
• Polarizability: 30.08144 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.18
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 3