3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 589530
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C17H21N7O3/c1-10(16-21-14(24-27-16)8-9-26-3)18-17(25)20-13-6-4-12(5-7-13)15-19-11(2)22-23-15/h4-7,10H,8-9H2,1-3H3,(H2,18,20,25)(H,19,22,23)
• InChIKey: UFSNWTXCEIYTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571473
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.99903256
• LogD (pH = 7.4): 1.0002453
• Log P: 1.0005167
• Molar Refractivity: 112.0345 cm^3
• Polarizability: 37.061523 Å^3
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.01
• LOG S: -3.2
• Polar Surface Area: 130.85 Å^2
• Rotatable Bonds: 7