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

• ChemBase ID: 420891
• Molecular Formular: C22H20ClN3O4
• Molecular Mass: 425.8649
• Monoisotopic Mass: 425.11423382
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C22H20ClN3O4/c1-28-19-4-3-13(8-20(19)29-2)22(27)26-11-17-6-15-5-14(7-18(23)21(15)30-17)16-9-24-12-25-10-16/h3-5,7-10,12,17H,6,11H2,1-2H3,(H,26,27)
• InChIKey: RSTAPYNYWKPTJG-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-dimethoxybenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681942
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.80366
• LogD (pH = 7.4): 2.8036842
• Log P: 2.8036845
• Molar Refractivity: 113.0968 cm^3
• Polarizability: 44.315777 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: 3.12
• LOG S: -5.45
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4