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

• ChemBase ID: 458777
• Molecular Formular: C22H23ClN2O5
• Molecular Mass: 430.88142
• Monoisotopic Mass: 430.12954953
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CCNC(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)CCNC(=O)C
• InChI: InChI=1S/C22H23ClN2O5/c1-13(26)24-8-7-20(27)25-12-18-10-16-9-17(23)11-19(21(16)30-18)14-3-5-15(6-4-14)22(28)29-2/h3-6,9,11,18H,7-8,10,12H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: KPZUAMPPXOOAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.657206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3235693
• LogD (pH = 7.4): 2.3235693
• Log P: 2.3235695
• Molar Refractivity: 112.3638 cm^3
• Polarizability: 44.66818 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -5.81
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7