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

• ChemBase ID: 794519
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1cc2c(cno2)cc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1ccc2c(c1)onc2
• InChI: InChI=1S/C15H18N6O3/c1-23-6-2-5-21-10-17-20-14(21)9-16-15(22)19-12-4-3-11-8-18-24-13(11)7-12/h3-4,7-8,10H,2,5-6,9H2,1H3,(H2,16,19,22)
• InChIKey: PNVRIRNBHMOKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56023026
• LogD (pH = 7.4): -0.56011456
• Log P: -0.5601118
• Molar Refractivity: 90.1803 cm^3
• Polarizability: 33.397243 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -2.97
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7