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

• ChemBase ID: 548285
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(CN(C)C)C
• Canonical SMILES: CN(CC(CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-12(9-23(3)4)8-20-19(24)16-10-26-18(22-16)11-25-14-5-6-17-15(7-14)21-13(2)27-17/h5-7,10,12H,8-9,11H2,1-4H3,(H,20,24)
• InChIKey: ANUNUALYUSDREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5536972
• LogD (pH = 7.4): -0.27127868
• Log P: 1.8364906
• Molar Refractivity: 103.5856 cm^3
• Polarizability: 40.894722 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -2.56
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8