2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenoxy}acetamide

• ChemBase ID: 680039
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c12c(c3c(OCC(=O)N)ccc(c3)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1cc(C)ccc1OCC(=O)N
• InChI: InChI=1S/C18H20N2O3/c1-11-5-6-16(22-10-17(20)21)15(7-11)14-4-2-3-12-8-13(9-19)23-18(12)14/h2-7,13H,8-10,19H2,1H3,(H2,20,21)
• InChIKey: ZIDZMWLLJWMGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenoxy}acetamide
• IUPAC Traditional name: 2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenoxy}acetamide
• Synonyms: 2-{2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-4-methylphenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.651979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1732284
• LogD (pH = 7.4): -0.08789815
• Log P: 1.7922626
• Molar Refractivity: 87.9982 cm^3
• Polarizability: 35.535465 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.62
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5