6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]quinoxaline

• ChemBase ID: 501152
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc3nccnc3cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)nccn2)OC
• InChI: InChI=1S/C21H21N3O3/c1-26-16-4-6-20(27-2)17(12-16)15-7-10-24(13-15)21(25)14-3-5-18-19(11-14)23-9-8-22-18/h3-6,8-9,11-12,15H,7,10,13H2,1-2H3
• InChIKey: GDZJZWWLAYUTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]quinoxaline
• Synonyms: 6-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.186285
• LogD (pH = 7.4): 2.1863024
• Log P: 2.1863024
• Molar Refractivity: 101.3562 cm^3
• Polarizability: 40.152508 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.11
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4