3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase ID: 860741
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: n1c(oc2c1ccc(c2)NC(=O)NCc1n(cnn1)CCC)SCC
• Canonical SMILES: CCSc1oc2c(n1)ccc(c2)NC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C16H20N6O2S/c1-3-7-22-10-18-21-14(22)9-17-15(23)19-11-5-6-12-13(8-11)24-16(20-12)25-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,17,19,23)
• InChIKey: MHFFCKKDFLOASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.895586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8348092
• LogD (pH = 7.4): 1.8349249
• Log P: 1.8349278
• Molar Refractivity: 99.4694 cm^3
• Polarizability: 37.592415 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -4.09
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7