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

• ChemBase ID: 394140
• Molecular Formular: C23H24ClNO5
• Molecular Mass: 429.89336
• Monoisotopic Mass: 429.13430055
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)C1CCOCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C23H24ClNO5/c1-28-23(27)16-4-2-14(3-5-16)20-12-18(24)10-17-11-19(30-21(17)20)13-25-22(26)15-6-8-29-9-7-15/h2-5,10,12,15,19H,6-9,11,13H2,1H3,(H,25,26)
• InChIKey: PKBGRXJWIBGQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-chloro-2-[(oxan-4-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC Traditional name: methyl 4-{5-chloro-2-[(oxan-4-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}benzoate
• Synonyms: methyl 4-(5-chloro-2-{[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.714393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6128457
• LogD (pH = 7.4): 3.6128457
• Log P: 3.6128457
• Molar Refractivity: 113.6116 cm^3
• Polarizability: 45.253365 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.78