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

• ChemBase ID: 511888
• Molecular Formular: C21H18ClN3O3
• Molecular Mass: 395.83892
• Monoisotopic Mass: 395.10366913
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H18ClN3O3/c1-27-17-4-2-3-13(6-17)21(26)25-11-18-7-15-5-14(8-19(22)20(15)28-18)16-9-23-12-24-10-16/h2-6,8-10,12,18H,7,11H2,1H3,(H,25,26)
• InChIKey: SGNVDXOGLOITFV-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-methoxybenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxybenzamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9613311
• LogD (pH = 7.4): 2.9613554
• Log P: 2.9613557
• Molar Refractivity: 106.6336 cm^3
• Polarizability: 41.787 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -5.43
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4