3-[4-(difluoromethoxy)-2-methylphenyl]-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase ID: 845608
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-11-5-4-8-21-16(11)10-13(3)22-18(24)23-15-7-6-14(9-12(15)2)25-17(19)20/h4-9,13,17H,10H2,1-3H3,(H2,22,23,24)
• InChIKey: TYHRTXSNQOZCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0095983
• LogD (pH = 7.4): 4.136961
• Log P: 4.138877
• Molar Refractivity: 92.1006 cm^3
• Polarizability: 34.23209 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -2.92
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6