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

• ChemBase ID: 352360
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N(CCCC2OCCC2)C)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-17-21-18(26-22-17)15-10-4-5-11-16(15)20-19(24)23(2)12-6-8-14-9-7-13-25-14/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: QVHUWKMQMKLQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.017322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4020605
• LogD (pH = 7.4): 3.4020507
• Log P: 3.4020607
• Molar Refractivity: 112.1248 cm^3
• Polarizability: 38.204506 Å^3
• Polar Surface Area: 80.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.5
• Polar Surface Area: 80.49 Å^2