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

• ChemBase ID: 576838
• Molecular Formular: C18H22F2N4O3
• Molecular Mass: 380.3890864
• Monoisotopic Mass: 380.16599702
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N(Cc1noc(n1)C1CCCC1)C)F
• InChI: InChI=1S/C18H22F2N4O3/c1-11-9-13(26-17(19)20)7-8-14(11)21-18(25)24(2)10-15-22-16(27-23-15)12-5-3-4-6-12/h7-9,12,17H,3-6,10H2,1-2H3,(H,21,25)
• InChIKey: GSPWMEOVGJRFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.39427
• LogD (pH = 7.4): 4.39427
• Log P: 4.39427
• Molar Refractivity: 96.6857 cm^3
• Polarizability: 35.17963 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: 2.65
• LOG S: -4.24
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6