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

• ChemBase ID: 709795
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N(CCCC2OCCC2)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-21-17(20-22-24)14-7-4-8-15(13-14)19-18(25)23(2)11-5-9-16-10-6-12-26-16/h4,7-8,13,16H,3,5-6,9-12H2,1-2H3,(H,19,25)
• InChIKey: WVYITMSWQWXXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.110015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9340987
• LogD (pH = 7.4): 2.934098
• Log P: 2.9340987
• Molar Refractivity: 124.4826 cm^3
• Polarizability: 38.144836 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.36
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7