N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 731436
• Molecular Formular: C19H19N5O3S
• Molecular Mass: 397.45086
• Monoisotopic Mass: 397.12086049
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H19N5O3S/c1-3-24-11-20-7-13(24)8-21-19(25)16-9-27-18(23-16)10-26-14-4-5-17-15(6-14)22-12(2)28-17/h4-7,9,11H,3,8,10H2,1-2H3,(H,21,25)
• InChIKey: MPMXUHAWFVDYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.186875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9057792
• LogD (pH = 7.4): 1.352196
• Log P: 1.3850511
• Molar Refractivity: 103.3749 cm^3
• Polarizability: 40.198154 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -2.47
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7