1-[3-(2-methoxyphenyl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 573386
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCCc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H25N3O3/c1-27-19-8-3-2-6-16(19)7-4-14-22-21(26)23-17-10-12-18(13-11-17)24-15-5-9-20(24)25/h2-3,6,8,10-13H,4-5,7,9,14-15H2,1H3,(H2,22,23,26)
• InChIKey: PGBGURMPZUWQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenyl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[3-(2-methoxyphenyl)propyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7298977
• LogD (pH = 7.4): 2.7298977
• Log P: 2.7298977
• Molar Refractivity: 105.8004 cm^3
• Polarizability: 39.96956 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.31
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7