N-{2-[(pyridin-3-yl)amino]ethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 612817
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(c(co1)CC(=O)NCCNc1cnccc1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCCNc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-13-9-14(2)19-16(12-25-20(19)15(13)3)10-18(24)23-8-7-22-17-5-4-6-21-11-17/h4-6,9,11-12,22H,7-8,10H2,1-3H3,(H,23,24)
• InChIKey: MMQINYXAHVHCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylamino)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-[2-(pyridin-3-ylamino)ethyl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5074522
• LogD (pH = 7.4): 2.7785592
• Log P: 2.7839417
• Molar Refractivity: 100.1751 cm^3
• Polarizability: 38.41059 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.18
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6