4-({[(2,6-dichloro-3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 721268
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN(CC1CN(C(=O)C1)C)C
• Canonical SMILES: CN(Cc1c(Cl)ccc(c1Cl)O)CC1CN(C(=O)C1)C
• InChI: InChI=1S/C14H18Cl2N2O2/c1-17(6-9-5-13(20)18(2)7-9)8-10-11(15)3-4-12(19)14(10)16/h3-4,9,19H,5-8H2,1-2H3
• InChIKey: FIAVINVWPCMUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,6-dichloro-3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[(2,6-dichloro-3-hydroxyphenyl)methyl](methyl)amino}methyl)-1-methylpyrrolidin-2-one
• Synonyms: 4-{[(2,6-dichloro-3-hydroxybenzyl)(methyl)amino]methyl}-1-methylpyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -2.78
• Polar Surface Area: 43.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.513496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5712
• LogD (pH = 7.4): 1.5261647
• Log P: 1.5567164
• Molar Refractivity: 81.386 cm^3
• Polarizability: 31.478273 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4