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

• ChemBase ID: 760130
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-21-15-7-14(3-4-17(15)27-12)25-11-18-22-16(10-26-18)19(24)20-8-13-5-6-23(2)9-13/h3-4,7,10,13H,5-6,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: ROBZGZXYQZLFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7897378
• LogD (pH = 7.4): -0.1508536
• Log P: 1.3629578
• Molar Refractivity: 101.854 cm^3
• Polarizability: 40.17318 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -2.6
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6