1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea

• ChemBase ID: 841726
• Molecular Formular: C15H23F2N3O2
• Molecular Mass: 315.3588264
• Monoisotopic Mass: 315.17583343
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)OC(F)F)CCN(C)C
• InChI: InChI=1S/C15H23F2N3O2/c1-5-20(9-8-19(3)4)15(21)18-13-7-6-12(10-11(13)2)22-14(16)17/h6-7,10,14H,5,8-9H2,1-4H3,(H,18,21)
• InChIKey: YGICEXHKHKLROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
• IUPAC Traditional name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
• Synonyms: N'-[4-(difluoromethoxy)-2-methylphenyl]-N-[2-(dimethylamino)ethyl]-N-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.044239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12959507
• LogD (pH = 7.4): 1.8851945
• Log P: 2.9827237
• Molar Refractivity: 83.6721 cm^3
• Polarizability: 30.838978 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.34
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7