N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 840598
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCc1cc2c(OCO2)cc1)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4/c24-19(21-10-9-13-5-7-17-18(11-13)27-12-26-17)8-6-16-20(25)23-15-4-2-1-3-14(15)22-16/h1-5,7,11H,6,8-10,12H2,(H,21,24)(H,23,25)
• InChIKey: RPDDVWDTCAORPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5992901
• LogD (pH = 7.4): 2.5992062
• Log P: 2.5993047
• Molar Refractivity: 97.083 cm^3
• Polarizability: 39.132927 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.78
• LOG S: -4.24
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 6