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

• ChemBase ID: 433145
• Molecular Formular: C23H21ClN2O4
• Molecular Mass: 424.87684
• Monoisotopic Mass: 424.11898484
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccncc1)OC
• InChI: InChI=1S/C23H21ClN2O4/c1-28-17-3-4-21(29-2)19(12-17)15-9-16-10-18(30-22(16)20(24)11-15)13-26-23(27)14-5-7-25-8-6-14/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)
• InChIKey: DYWCXHRRZALGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5063887
• LogD (pH = 7.4): 3.5094829
• Log P: 3.5095224
• Molar Refractivity: 114.2756 cm^3
• Polarizability: 45.19121 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -6.25
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4