1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase ID: 560732
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(cc(cc1C)Cl)C)C1CC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H22ClN3O2/c1-10-5-13(18)6-11(2)16(10)20-17(23)19-8-12-7-15(22)21(9-12)14-3-4-14/h5-6,12,14H,3-4,7-9H2,1-2H3,(H2,19,20,23)
• InChIKey: KPCGKCDALIWJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC Traditional name: 1-(4-chloro-2,6-dimethylphenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
• Synonyms: N-(4-chloro-2,6-dimethylphenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3300333
• LogD (pH = 7.4): 2.3300333
• Log P: 2.3300335
• Molar Refractivity: 91.7876 cm^3
• Polarizability: 34.412674 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.76
• LOG S: -4.01
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4