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

• ChemBase ID: 417955
• Molecular Formular: C23H22ClN3O5
• Molecular Mass: 455.89088
• Monoisotopic Mass: 455.1247985
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H22ClN3O5/c1-29-19-7-15(8-20(30-2)22(19)31-3)23(28)27-11-17-5-14-4-13(6-18(24)21(14)32-17)16-9-25-12-26-10-16/h4,6-10,12,17H,5,11H2,1-3H3,(H,27,28)
• InChIKey: XAEBHIVWFNNYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332698
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6459887
• LogD (pH = 7.4): 2.6460128
• Log P: 2.6460133
• Molar Refractivity: 119.56 cm^3
• Polarizability: 46.85054 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.72
• LOG S: -5.51
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 4