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

• ChemBase ID: 447450
• Molecular Formular: C22H19N3O3S
• Molecular Mass: 405.46956
• Monoisotopic Mass: 405.11471248
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-13-23-19-10-15(7-9-21(19)29-13)27-12-16-11-20(25-28-16)22(26)24-18-8-6-14-4-2-3-5-17(14)18/h2-5,7,9-11,18H,6,8,12H2,1H3,(H,24,26)
• InChIKey: SGALUWWQAYPXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8135383
• LogD (pH = 7.4): 3.816703
• Log P: 3.8167489
• Molar Refractivity: 109.7612 cm^3
• Polarizability: 42.697884 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -6.5
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5