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

• ChemBase ID: 340468
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(C(=O)NCC2Oc3c(c4cncnc4)cccc3C2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)OC
• InChI: InChI=1S/C22H21N3O4/c1-27-16-6-7-20(28-2)19(9-16)22(26)25-12-17-8-14-4-3-5-18(21(14)29-17)15-10-23-13-24-11-15/h3-7,9-11,13,17H,8,12H2,1-2H3,(H,25,26)
• InChIKey: KZHSEBDTZNSGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1996226
• LogD (pH = 7.4): 2.1996393
• Log P: 2.1996398
• Molar Refractivity: 108.292 cm^3
• Polarizability: 42.42277 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -4.72
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4