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

• ChemBase ID: 762452
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NC2CCOCC2)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NC1CCOCC1
• InChI: InChI=1S/C15H20N6O2/c1-10-3-4-11(14-18-20-21(2)19-14)9-13(10)17-15(22)16-12-5-7-23-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,16,17,22)
• InChIKey: WEALFVNPYXIMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.390624
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8974472
• LogD (pH = 7.4): 1.8974469
• Log P: 1.8974473
• Molar Refractivity: 110.5893 cm^3
• Polarizability: 32.561253 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.58
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3