1-(1,3-dihydro-2-benzofuran-5-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 711896
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: C(=O)(Nc1cc2c(cc1)COC2)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C14H17N5O2/c1-10(5-19-9-15-8-16-19)17-14(20)18-13-3-2-11-6-21-7-12(11)4-13/h2-4,8-10H,5-7H2,1H3,(H2,17,18,20)
• InChIKey: DMLRDXRRLDHTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68748903
• LogD (pH = 7.4): 0.6877237
• Log P: 0.6877271
• Molar Refractivity: 91.2014 cm^3
• Polarizability: 29.217981 Å^3
• Polar Surface Area: 81.07 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: 0.31
• LOG S: -2.87
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4