1-[3-({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 567871
• Molecular Formular: C25H28ClN3O3
• Molecular Mass: 453.96112
• Monoisotopic Mass: 453.18191945
• SMILES: c1(nc2c(cc1CNCCCN1C(=O)CCC1)ccc(c2)Cl)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc(Cl)ccc2cc1CNCCCN1CCCC1=O
• InChI: InChI=1S/C25H28ClN3O3/c1-31-22-7-3-6-20(25(22)32-2)24-18(14-17-9-10-19(26)15-21(17)28-24)16-27-11-5-13-29-12-4-8-23(29)30/h3,6-7,9-10,14-15,27H,4-5,8,11-13,16H2,1-2H3
• InChIKey: HJIRKRQJTNNQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({[7-chloro-2-(2,3-dimethoxyphenyl)quinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• Synonyms: 1-[3-({[7-chloro-2-(2,3-dimethoxyphenyl)-3-quinolinyl]methyl}amino)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33848423
• LogD (pH = 7.4): 1.206341
• Log P: 3.5435288
• Molar Refractivity: 125.7737 cm^3
• Polarizability: 51.54578 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -3.74
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7