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

• ChemBase ID: 852788
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c12c(c3cc4c(occ4)cc3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H17NO2/c1-11-6-14-9-15(10-19)21-18(14)16(7-11)12-2-3-17-13(8-12)4-5-20-17/h2-8,15H,9-10,19H2,1H3
• InChIKey: SPMYWLFSCLWVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47252557
• LogD (pH = 7.4): 1.5578555
• Log P: 3.4380164
• Molar Refractivity: 82.4693 cm^3
• Polarizability: 34.44387 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -3.22
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2