[5-methyl-7-(quinoxalin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 365755
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c12c(c3nc4c(nc3)cccc4)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H17N3O/c1-11-6-12-8-13(9-19)22-18(12)14(7-11)17-10-20-15-4-2-3-5-16(15)21-17/h2-7,10,13H,8-9,19H2,1H3
• InChIKey: AVEMOYYTIKPRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-7-(quinoxalin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-methyl-7-(quinoxalin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-(5-methyl-7-quinoxalin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.025059259
• LogD (pH = 7.4): 1.1104149
• Log P: 2.990576
• Molar Refractivity: 84.6486 cm^3
• Polarizability: 35.804546 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.08
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2