1-(1,2-benzoxazol-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylurea

• ChemBase ID: 452234
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: n1c(onc1CCOC)CN(C(=O)Nc1cc2c(cno2)cc1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1ccc2c(c1)onc2)C
• InChI: InChI=1S/C15H17N5O4/c1-20(9-14-18-13(19-24-14)5-6-22-2)15(21)17-11-4-3-10-8-16-23-12(10)7-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,21)
• InChIKey: VRZQUVLZNFBQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-benzoxazol-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylurea
• IUPAC Traditional name: 1-(1,2-benzoxazol-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylurea
• Synonyms: N'-1,2-benzisoxazol-6-yl-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.781356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2483726
• LogD (pH = 7.4): 1.248371
• Log P: 1.2483728
• Molar Refractivity: 87.4937 cm^3
• Polarizability: 32.60573 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.1
• LOG S: -3.01
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 6