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

• ChemBase ID: 397539
• Molecular Formular: C22H23ClN2O5
• Molecular Mass: 430.88142
• Monoisotopic Mass: 430.12954953
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)[C@@H](NC(=O)C)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)[C@@H](NC(=O)C)C
• InChI: InChI=1S/C22H23ClN2O5/c1-12(25-13(2)26)21(27)24-11-18-9-17-8-16(10-19(23)20(17)30-18)14-5-4-6-15(7-14)22(28)29-3/h4-8,10,12,18H,9,11H2,1-3H3,(H,24,27)(H,25,26)/t12-,18?/m0/s1
• InChIKey: KAFNQUVLQFHWAI-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.980828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.655321
• LogD (pH = 7.4): 2.6553109
• Log P: 2.655321
• Molar Refractivity: 112.1583 cm^3
• Polarizability: 44.68838 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: 3.64
• LOG S: -5.26
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6