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

• ChemBase ID: 494221
• Molecular Formular: C21H21ClN2O5
• Molecular Mass: 416.85484
• Monoisotopic Mass: 416.11389946
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CNC(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)CNC(=O)C
• InChI: InChI=1S/C21H21ClN2O5/c1-12(25)23-11-19(26)24-10-17-8-15-7-16(22)9-18(20(15)29-17)13-3-5-14(6-4-13)21(27)28-2/h3-7,9,17H,8,10-11H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: KUPRUBOHYUJVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0865567
• LogD (pH = 7.4): 2.086553
• Log P: 2.0865567
• Molar Refractivity: 107.6644 cm^3
• Polarizability: 42.83184 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -5.07
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6