1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase ID: 525262
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1cc(C)c(cc1OC)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-5-21-10-12(7-16(21)22)9-20(3)17(23)19-14-6-11(2)13(18)8-15(14)24-4/h6,8,12H,5,7,9-10H2,1-4H3,(H,19,23)
• InChIKey: YGIHYWOLKDBOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• Synonyms: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.880057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7738601
• LogD (pH = 7.4): 1.7738466
• Log P: 1.7738603
• Molar Refractivity: 95.6437 cm^3
• Polarizability: 35.915833 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5