methyl 6-(2-{[3-(2-methoxyphenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 325467
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C26H26N2O5/c1-31-23-9-4-3-6-17(23)11-13-24(29)28-16-20-14-18-7-5-8-21(25(18)33-20)22-12-10-19(15-27-22)26(30)32-2/h3-10,12,15,20H,11,13-14,16H2,1-2H3,(H,28,29)
• InChIKey: FUVLOBUQRRTZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[3-(2-methoxyphenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[3-(2-methoxyphenyl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[3-(2-methoxyphenyl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8770943
• LogD (pH = 7.4): 3.877209
• Log P: 3.8772104
• Molar Refractivity: 123.3133 cm^3
• Polarizability: 49.117413 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.01
• LOG S: -6.13
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7