methyl 4-(5-chloro-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 319179
• Molecular Formular: C24H21ClN2O4S
• Molecular Mass: 468.95254
• Monoisotopic Mass: 468.09105584
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CSc1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C24H21ClN2O4S/c1-30-24(29)16-4-2-15(3-5-16)21-12-18(25)10-17-11-19(31-23(17)21)13-27-22(28)14-32-20-6-8-26-9-7-20/h2-10,12,19H,11,13-14H2,1H3,(H,27,28)
• InChIKey: OGSTXTSDPBXRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-chloro-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-chloro-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 4-[5-chloro-2-({[(4-pyridinylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8636684
• LogD (pH = 7.4): 3.9641364
• Log P: 3.9656255
• Molar Refractivity: 125.1094 cm^3
• Polarizability: 49.657204 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.92
• LOG S: -6.92
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7