1-[4-(difluoromethoxy)-2-methylphenyl]-3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase ID: 735264
• Molecular Formular: C15H18F2N4O3
• Molecular Mass: 340.3252264
• Monoisotopic Mass: 340.1346969
• SMILES: n1c(onc1C)CN(C(=O)Nc1c(cc(OC(F)F)cc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)OC(F)F)Cc1onc(n1)C
• InChI: InChI=1S/C15H18F2N4O3/c1-4-21(8-13-18-10(3)20-24-13)15(22)19-12-6-5-11(7-9(12)2)23-14(16)17/h5-7,14H,4,8H2,1-3H3,(H,19,22)
• InChIKey: NDEHWOSZHNSKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1883783
• LogD (pH = 7.4): 3.1883783
• Log P: 3.1883786
• Molar Refractivity: 84.8331 cm^3
• Polarizability: 30.4362 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.12
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6