1-(3-cyano-4-ethoxyphenyl)-3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]urea

• ChemBase ID: 669529
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-27-20-9-8-19(12-18(20)13-22)24-21(26)23-10-5-11-25-14-16-6-3-4-7-17(16)15-25/h3-4,6-9,12H,2,5,10-11,14-15H2,1H3,(H2,23,24,26)
• InChIKey: JDCQGKQUXUWVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-ethoxyphenyl)-3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-ethoxyphenyl)-3-[3-(1,3-dihydroisoindol-2-yl)propyl]urea
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-N'-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45439577
• LogD (pH = 7.4): 2.1801584
• Log P: 2.7106242
• Molar Refractivity: 107.4795 cm^3
• Polarizability: 40.283794 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.47
• LOG S: -5.09
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 7