[7-(1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 555801
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: c12OC(Cc2cccc1c1cc2scnc2cc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H14N2OS/c17-8-12-6-11-2-1-3-13(16(11)19-12)10-4-5-14-15(7-10)20-9-18-14/h1-5,7,9,12H,6,8,17H2
• InChIKey: FTUBPYHWBNXVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05992403
• LogD (pH = 7.4): 1.025535
• Log P: 2.9056976
• Molar Refractivity: 79.6577 cm^3
• Polarizability: 33.552464 Å^3
• Polar Surface Area: 48.14 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: 2.38
• LOG S: -2.28
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2