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

• ChemBase ID: 518114
• Molecular Formular: C22H22ClNO4
• Molecular Mass: 399.86738
• Monoisotopic Mass: 399.12373587
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CC1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)CC1CC1
• InChI: InChI=1S/C22H22ClNO4/c1-27-22(26)15-6-4-14(5-7-15)19-11-17(23)9-16-10-18(28-21(16)19)12-24-20(25)8-13-2-3-13/h4-7,9,11,13,18H,2-3,8,10,12H2,1H3,(H,24,25)
• InChIKey: KSKJHSDHLGEEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1602373
• LogD (pH = 7.4): 4.160238
• Log P: 4.160238
• Molar Refractivity: 106.8352 cm^3
• Polarizability: 42.71053 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -6.71
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6