7-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 765668
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H21N3O3/c1-26-18-7-3-2-5-14(18)17-6-4-10-23(17)20(25)13-8-9-15-16(11-13)22-19(24)12-21-15/h2-3,5,7-9,11,17,21H,4,6,10,12H2,1H3,(H,22,24)
• InChIKey: GLIMGKNIYIHXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.715422
• LogD (pH = 7.4): 1.7154207
• Log P: 1.7154222
• Molar Refractivity: 101.7145 cm^3
• Polarizability: 37.20355 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.82
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3