(2S)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-4-methylpentanamide

• ChemBase ID: 692759
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H21N3O6/c1-10(2)5-12(17(19)22)21-18(23)13-7-25-16(20-13)8-24-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H2,19,22)(H,21,23)/t12-/m0/s1
• InChIKey: NSOWTBIOTHKSSF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)-4-methylpentanamide
• Synonyms: N~2~-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1324207
• LogD (pH = 7.4): 1.1324158
• Log P: 1.1324208
• Molar Refractivity: 92.6145 cm^3
• Polarizability: 36.12526 Å^3
• Polar Surface Area: 125.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.96
• LOG S: -2.76
• Polar Surface Area: 125.91 Å^2
• Rotatable Bonds: 8