1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 687633
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)NCCN1CC(c3c(C)cccc3)CC1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H25N3O3/c1-15-4-2-3-5-19(15)16-8-10-25(13-16)11-9-23-22(27)24-18-7-6-17-14-28-21(26)20(17)12-18/h2-7,12,16H,8-11,13-14H2,1H3,(H2,23,24,27)
• InChIKey: HNRRRKOEGJHRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-3-(3-oxo-1H-2-benzofuran-5-yl)urea
• Synonyms: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16997452
• LogD (pH = 7.4): 1.9101298
• Log P: 3.092431
• Molar Refractivity: 110.2422 cm^3
• Polarizability: 41.313026 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.43
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5