1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase ID: 610914
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCc2noc(c2)CC(C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C18H23N7O2/c1-4-25-22-17(21-24-25)13-6-5-7-14(9-13)20-18(26)19-11-15-10-16(27-23-15)8-12(2)3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H2,19,20,26)
• InChIKey: FSAZPNUVYWBUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• Synonyms: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N'-[(5-isobutylisoxazol-3-yl)methyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.68
• LOG S: -4.18

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.200433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.559256
• LogD (pH = 7.4): 3.5592566
• Log P: 3.5592573
• Molar Refractivity: 126.1769 cm^3
• Polarizability: 38.171616 Å^3
• Polar Surface Area: 110.76 Å^2