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

• ChemBase ID: 694295
• Molecular Formular: C16H20N8O3
• Molecular Mass: 372.3818
• Monoisotopic Mass: 372.16583654
• SMILES: n1(nnnc1)c1cc(NC(=O)N(Cc2nnc(o2)CC)CC)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N(Cc2nnc(o2)CC)CC)cc(c1)n1cnnn1
• InChI: InChI=1S/C16H20N8O3/c1-4-14-19-20-15(27-14)9-23(5-2)16(25)18-11-6-12(8-13(7-11)26-3)24-10-17-21-22-24/h6-8,10H,4-5,9H2,1-3H3,(H,18,25)
• InChIKey: QUMLQEHBPDOCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764658
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.16400357
• LogD (pH = 7.4): 0.1640019
• Log P: 0.16400369
• Molar Refractivity: 101.4706 cm^3
• Polarizability: 36.294 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.02
• LOG S: -2.79
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7