methyl (2R)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate

• ChemBase ID: 588243
• Molecular Formular: C17H17N3O5S
• Molecular Mass: 375.39898
• Monoisotopic Mass: 375.08889166
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H17N3O5S/c1-9(17(22)23-3)18-16(21)13-7-25-15(20-13)8-24-11-4-5-14-12(6-11)19-10(2)26-14/h4-7,9H,8H2,1-3H3,(H,18,21)/t9-/m1/s1
• InChIKey: DNDQSBKWZUZLFP-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• IUPAC Traditional name: methyl (2R)-2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]propanoate
• Synonyms: methyl N-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4680355
• LogD (pH = 7.4): 1.4711592
• Log P: 1.4712045
• Molar Refractivity: 91.6323 cm^3
• Polarizability: 36.535103 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.67
• LOG S: -4.49
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 6