2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 690133
• Molecular Formular: C23H25N3O3S
• Molecular Mass: 423.5279
• Monoisotopic Mass: 423.16166268
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C23H25N3O3S/c1-17-25-22(16-30-17)23(27)26(13-20-6-2-3-9-24-20)12-18-5-4-7-21(11-18)29-15-19-8-10-28-14-19/h2-7,9,11,16,19H,8,10,12-15H2,1H3
• InChIKey: JDUMJTJOVOWUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5951338
• LogD (pH = 7.4): 2.6125681
• Log P: 2.6127954
• Molar Refractivity: 115.8099 cm^3
• Polarizability: 44.53857 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -4.01
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 8