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

• ChemBase ID: 695406
• Molecular Formular: C15H15N3O6
• Molecular Mass: 333.2961
• Monoisotopic Mass: 333.09608522
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H15N3O6/c1-8(14(16)19)17-15(20)10-5-22-13(18-10)6-21-9-2-3-11-12(4-9)24-7-23-11/h2-5,8H,6-7H2,1H3,(H2,16,19)(H,17,20)/t8-/m0/s1
• InChIKey: WHOQAJJNOAWXOH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283929
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12168947
• LogD (pH = 7.4): -0.12169438
• Log P: -0.12168941
• Molar Refractivity: 78.9409 cm^3
• Polarizability: 30.661888 Å^3
• Polar Surface Area: 125.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.45
• LOG S: -2.56
• Polar Surface Area: 125.91 Å^2
• Rotatable Bonds: 6