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

• ChemBase ID: 363865
• Molecular Formular: C25H23ClN2O4
• Molecular Mass: 450.91412
• Monoisotopic Mass: 450.13463491
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)/C=C/c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)/C=C/c1ccncc1)OC
• InChI: InChI=1S/C25H23ClN2O4/c1-30-19-4-5-23(31-2)21(14-19)17-11-18-12-20(32-25(18)22(26)13-17)15-28-24(29)6-3-16-7-9-27-10-8-16/h3-11,13-14,20H,12,15H2,1-2H3,(H,28,29)/b6-3+
• InChIKey: KZIBWXVUJFODQL-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.884524
• LogD (pH = 7.4): 4.012793
• Log P: 4.01478
• Molar Refractivity: 124.0213 cm^3
• Polarizability: 48.919136 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: 4.51
• LOG S: -7.02
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5