methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 340853
• Molecular Formular: C24H24N2O4S
• Molecular Mass: 436.52336
• Monoisotopic Mass: 436.14567826
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCCc1sccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C24H24N2O4S/c1-29-24(28)17-10-11-21(25-14-17)20-8-2-5-16-13-18(30-23(16)20)15-26-22(27)9-3-6-19-7-4-12-31-19/h2,4-5,7-8,10-12,14,18H,3,6,9,13,15H2,1H3,(H,26,27)
• InChIKey: CABUGJPZGHNCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[4-(thiophen-2-yl)butanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[4-(2-thienyl)butanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3922157
• LogD (pH = 7.4): 4.39233
• Log P: 4.3923316
• Molar Refractivity: 118.495 cm^3
• Polarizability: 47.091682 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -6.59
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8