2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 588223
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1cc2oc(nc2cc1)C)N1CCCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H18N4O2S/c1-11-19-14-5-4-12(8-15(14)23-11)16(22)18-9-13-10-24-17(20-13)21-6-2-3-7-21/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,22)
• InChIKey: HWANETDBJKVOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1796913
• LogD (pH = 7.4): 2.1800706
• Log P: 2.1800756
• Molar Refractivity: 91.8806 cm^3
• Polarizability: 35.41848 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.61
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4