1-(1,2-benzoxazol-6-yl)-3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea

• ChemBase ID: 391707
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc2c(cno2)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc3c(c2)onc3)nnc1C
• InChI: InChI=1S/C15H18N6O2S/c1-3-21-10(2)19-20-15(21)24-7-6-16-14(22)18-12-5-4-11-9-17-23-13(11)8-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,18,22)
• InChIKey: JUNTZEWIIVSQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-benzoxazol-6-yl)-3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(1,2-benzoxazol-6-yl)-3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• Synonyms: N-1,2-benzisoxazol-6-yl-N'-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.951847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9631871
• LogD (pH = 7.4): 0.9636328
• Log P: 0.9636397
• Molar Refractivity: 96.0455 cm^3
• Polarizability: 35.67783 Å^3
• Polar Surface Area: 97.87 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: 1.82
• LOG S: -3.28
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6