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

• ChemBase ID: 397603
• Molecular Formular: C23H21ClN2O4S
• Molecular Mass: 456.94184
• Monoisotopic Mass: 456.09105584
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H21ClN2O4S/c1-13-26-18(12-31-13)10-21(27)25-11-19-8-16-7-17(24)9-20(22(16)30-19)14-3-5-15(6-4-14)23(28)29-2/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,25,27)
• InChIKey: QOOYURLLRVTKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1925297
• LogD (pH = 7.4): 4.1938705
• Log P: 4.1938877
• Molar Refractivity: 118.8599 cm^3
• Polarizability: 47.06101 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.47
• LOG S: -7.47
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 6