3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 551716
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(CN(C(=O)Nc2cc(c3nn(nn3)C)ccc2C)C)c(onc1C)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(c(c1)NC(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C17H21N7O2/c1-10-6-7-13(16-19-22-24(5)20-16)8-15(10)18-17(25)23(4)9-14-11(2)21-26-12(14)3/h6-8H,9H2,1-5H3,(H,18,25)
• InChIKey: AZEDZXWCVWFBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.24756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7650628
• LogD (pH = 7.4): 2.765104
• Log P: 2.7651052
• Molar Refractivity: 122.8063 cm^3
• Polarizability: 36.184647 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.07
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4