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

• ChemBase ID: 595517
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(C1CC1)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O3S/c1-10(12-3-4-12)19-18(22)15-8-24-17(21-15)9-23-13-5-6-16-14(7-13)20-11(2)25-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,19,22)
• InChIKey: MFVKBCYZZFIMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.472546
• LogD (pH = 7.4): 2.4756706
• Log P: 2.4757152
• Molar Refractivity: 92.6455 cm^3
• Polarizability: 36.808067 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.98
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6