(2E)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide

• ChemBase ID: 316665
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)/C=C/C(C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1)/C=C/C(C)C
• InChI: InChI=1S/C20H21ClN2O2/c1-13(2)3-4-19(24)23-12-17-10-15-9-16(21)11-18(20(15)25-17)14-5-7-22-8-6-14/h3-9,11,13,17H,10,12H2,1-2H3,(H,23,24)/b4-3+
• InChIKey: UDMQEQYKUPQRCK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• Synonyms: (2E)-N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-2-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8000932
• LogD (pH = 7.4): 3.8446007
• Log P: 3.8452063
• Molar Refractivity: 100.1495 cm^3
• Polarizability: 39.723618 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.31
• LOG S: -6.9
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4