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

• ChemBase ID: 587206
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCC2OCCC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCC2CCCO2)cc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O3/c1-10-18-19-20-21(10)12-6-11(7-14(8-12)23-2)17-15(22)16-9-13-4-3-5-24-13/h6-8,13H,3-5,9H2,1-2H3,(H2,16,17,22)
• InChIKey: GXGXPNPRKRXQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944003
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52249324
• LogD (pH = 7.4): 0.52249235
• Log P: 0.52249354
• Molar Refractivity: 90.5879 cm^3
• Polarizability: 33.34774 Å^3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.51
• LOG S: -2.06
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 5