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

• ChemBase ID: 758685
• Molecular Formular: C21H20N4O3S
• Molecular Mass: 408.4735
• Monoisotopic Mass: 408.12561152
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C21H20N4O3S/c1-13(16-6-4-5-9-22-16)25(3)21(26)18-11-28-20(24-18)12-27-15-7-8-19-17(10-15)23-14(2)29-19/h4-11,13H,12H2,1-3H3
• InChIKey: SBXBCFAFKWMJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6415842
• LogD (pH = 7.4): 2.6590495
• Log P: 2.6592758
• Molar Refractivity: 107.6088 cm^3
• Polarizability: 42.535603 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -1.26
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6