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

• ChemBase ID: 318388
• Molecular Formular: C25H23ClN2O4
• Molecular Mass: 450.91412
• Monoisotopic Mass: 450.13463491
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C25H23ClN2O4/c1-30-22-5-3-16(11-23(22)31-2)4-6-24(29)28-15-20-13-18-12-19(26)14-21(25(18)32-20)17-7-9-27-10-8-17/h3-12,14,20H,13,15H2,1-2H3,(H,28,29)/b6-4+
• InChIKey: RUWAJRPZACAKLY-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.642797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9696672
• LogD (pH = 7.4): 4.0141745
• Log P: 4.01478
• Molar Refractivity: 124.0213 cm^3
• Polarizability: 48.89729 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.75
• LOG S: -7.07
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5