1-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase ID: 756153
• Molecular Formular: C16H17N7O4
• Molecular Mass: 371.35068
• Monoisotopic Mass: 371.13420206
• SMILES: n1nc(cn1C(C)C)NC(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N7O4/c1-9(2)23-7-14(20-22-23)19-16(24)17-6-13-18-15(27-21-13)10-3-4-11-12(5-10)26-8-25-11/h3-5,7,9H,6,8H2,1-2H3,(H2,17,19,24)
• InChIKey: LQWJHJUBJLVPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC Traditional name: 1-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1-isopropyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907037
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.249529
• LogD (pH = 7.4): 2.2494001
• Log P: 2.2495306
• Molar Refractivity: 116.8436 cm^3
• Polarizability: 35.31795 Å^3
• Polar Surface Area: 129.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.68
• LOG S: -2.49
• Polar Surface Area: 129.22 Å^2
• Rotatable Bonds: 5