1-(2-chloro-4,6-dimethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 792303
• Molecular Formular: C18H28ClN3O2
• Molecular Mass: 353.88682
• Monoisotopic Mass: 353.18700483
• SMILES: c1(NC(=O)NCC2CN(CC2)CCCOC)c(cc(cc1C)C)Cl
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C18H28ClN3O2/c1-13-9-14(2)17(16(19)10-13)21-18(23)20-11-15-5-7-22(12-15)6-4-8-24-3/h9-10,15H,4-8,11-12H2,1-3H3,(H2,20,21,23)
• InChIKey: BCKCERKGLRZIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4,6-dimethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(2-chloro-4,6-dimethylphenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-(2-chloro-4,6-dimethylphenyl)-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.506947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5410425
• LogD (pH = 7.4): 0.78620356
• Log P: 2.8293533
• Molar Refractivity: 100.8598 cm^3
• Polarizability: 37.980488 Å^3
• Polar Surface Area: 53.6 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: 3.2
• LOG S: -4.51
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7