1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 407578
• Molecular Formular: C13H15N5O2S
• Molecular Mass: 305.3555
• Monoisotopic Mass: 305.09464575
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H15N5O2S/c19-13(14-3-4-21-12-6-15-18-17-12)16-11-2-1-9-7-20-8-10(9)5-11/h1-2,5-6H,3-4,7-8H2,(H2,14,16,19)(H,15,17,18)
• InChIKey: QUWZPGQVRTWCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638742
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9072987
• LogD (pH = 7.4): 0.6913856
• Log P: 0.9109425
• Molar Refractivity: 82.9649 cm^3
• Polarizability: 30.454006 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.48
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5