1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase ID: 395190
• Molecular Formular: C15H22ClN3O
• Molecular Mass: 295.80768
• Monoisotopic Mass: 295.14514002
• SMILES: c1(NC(=O)NCCC2N(CCC2)C)c(Cl)cccc1C
• Canonical SMILES: O=C(Nc1c(C)cccc1Cl)NCCC1CCCN1C
• InChI: InChI=1S/C15H22ClN3O/c1-11-5-3-7-13(16)14(11)18-15(20)17-9-8-12-6-4-10-19(12)2/h3,5,7,12H,4,6,8-10H2,1-2H3,(H2,17,18,20)
• InChIKey: GHOMVKSCAZWGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• Synonyms: N-(2-chloro-6-methylphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5644613
• LogD (pH = 7.4): 0.860429
• Log P: 2.7627215
• Molar Refractivity: 84.4361 cm^3
• Polarizability: 31.83499 Å^3
• Polar Surface Area: 44.37 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: 2.87
• LOG S: -3.81
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4