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

• ChemBase ID: 843489
• Molecular Formular: C24H22ClN3O4
• Molecular Mass: 451.90218
• Monoisotopic Mass: 451.12988388
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC2Cc3c(O2)c(Cl)cc(c3)c2cncnc2)ccc1OC
• InChI: InChI=1S/C24H22ClN3O4/c1-30-21-5-3-15(7-22(21)31-2)4-6-23(29)28-13-19-9-17-8-16(10-20(25)24(17)32-19)18-11-26-14-27-12-18/h3-8,10-12,14,19H,9,13H2,1-2H3,(H,28,29)/b6-4+
• InChIKey: AFKPTISLUYWVLJ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.308917
• LogD (pH = 7.4): 3.3089416
• Log P: 3.308942
• Molar Refractivity: 122.8425 cm^3
• Polarizability: 48.037106 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.8
• LOG S: -6.13
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5