N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 483308
• Molecular Formular: C23H20ClN3O3
• Molecular Mass: 421.8762
• Monoisotopic Mass: 421.1193192
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)c1cc(OCC=C)ccc1)c1ncccn1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C23H20ClN3O3/c1-2-9-29-18-6-3-5-15(11-18)23(28)27-14-19-12-16-10-17(24)13-20(21(16)30-19)22-25-7-4-8-26-22/h2-8,10-11,13,19H,1,9,12,14H2,(H,27,28)
• InChIKey: LPBAEUYTMRXCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• Synonyms: 3-(allyloxy)-N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.201503
• LogD (pH = 7.4): 4.2015142
• Log P: 4.2015147
• Molar Refractivity: 126.0712 cm^3
• Polarizability: 44.536484 Å^3
• Polar Surface Area: 73.34 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: 4.42
• LOG S: -6.49
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7