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

• ChemBase ID: 388548
• Molecular Formular: C21H20ClNO4
• Molecular Mass: 385.8408
• Monoisotopic Mass: 385.10808581
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)C1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)C1CC1
• InChI: InChI=1S/C21H20ClNO4/c1-26-21(25)14-6-2-12(3-7-14)18-10-16(22)8-15-9-17(27-19(15)18)11-23-20(24)13-4-5-13/h2-3,6-8,10,13,17H,4-5,9,11H2,1H3,(H,23,24)
• InChIKey: IFRVWFRJMXZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.971636
• LogD (pH = 7.4): 3.971636
• Log P: 3.971636
• Molar Refractivity: 102.2601 cm^3
• Polarizability: 40.870735 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -6.32
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5