2-cyclohexyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 443328
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: n1c(oc2c1ccc(C(=O)NCCCc1c(ncs1)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCCc1scnc1C
• InChI: InChI=1S/C21H25N3O2S/c1-14-19(27-13-23-14)8-5-11-22-20(25)16-9-10-17-18(12-16)26-21(24-17)15-6-3-2-4-7-15/h9-10,12-13,15H,2-8,11H2,1H3,(H,22,25)
• InChIKey: AQSNSDOFTIHKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0107145
• LogD (pH = 7.4): 4.0110497
• Log P: 4.011054
• Molar Refractivity: 106.0477 cm^3
• Polarizability: 41.55072 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -6.67
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6