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

• ChemBase ID: 328905
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2,3)20(25)23-12-15-10-13-6-5-7-16(18(13)27-15)17-9-8-14(11-22-17)19(24)26-4/h5-9,11,15H,10,12H2,1-4H3,(H,23,25)
• InChIKey: AZLAVZMPWIXFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.271534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5553935
• LogD (pH = 7.4): 3.5555081
• Log P: 3.5555096
• Molar Refractivity: 101.2296 cm^3
• Polarizability: 40.688435 Å^3
• Polar Surface Area: 77.52 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: 3.23
• LOG S: -4.81
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5