1-butyl-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 313935
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(C(=O)CCC1CCNCc1cc(ccc1)C)CCCC
• Canonical SMILES: CCCCN1C(CCNCc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C18H28N2O/c1-3-4-12-20-17(8-9-18(20)21)10-11-19-14-16-7-5-6-15(2)13-16/h5-7,13,17,19H,3-4,8-12,14H2,1-2H3
• InChIKey: QVUQBYSPWCMOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-butyl-5-(2-{[(3-methylphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-butyl-5-{2-[(3-methylbenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23714286
• LogD (pH = 7.4): 0.69080555
• Log P: 2.9611838
• Molar Refractivity: 87.942 cm^3
• Polarizability: 34.373577 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -2.67
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6