N-[3-(1,3-benzoxazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 371619
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(oc2c1cccc2)CCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-13-14(2)24-18-12-15(9-10-16(18)23-13)21(26)22-11-5-8-20-25-17-6-3-4-7-19(17)27-20/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,22,26)
• InChIKey: SGFWOFVHWWLXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3059902
• LogD (pH = 7.4): 2.3060672
• Log P: 2.3060682
• Molar Refractivity: 100.6676 cm^3
• Polarizability: 41.04768 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -5.53
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5