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

• ChemBase ID: 860009
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H](NC(=O)C)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C23H26N2O5/c1-13-9-16-11-17(12-24-22(27)14(2)25-15(3)26)30-21(16)20(10-13)18-7-5-6-8-19(18)23(28)29-4/h5-10,14,17H,11-12H2,1-4H3,(H,24,27)(H,25,26)/t14-,17?/m0/s1
• InChIKey: GWRKPOZYJUBWHD-MBIQTGHCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5646975
• LogD (pH = 7.4): 2.5646954
• Log P: 2.5646977
• Molar Refractivity: 112.3947 cm^3
• Polarizability: 44.556126 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: 3.32
• LOG S: -4.06
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6