N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 583585
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc3oc(nc3cc2)SCC)CCC1
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N6O2S/c1-3-27-18-21-14-7-6-13(9-15(14)26-18)20-17(25)24-8-4-5-12(10-24)16-19-11(2)22-23-16/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,25)(H,19,22,23)
• InChIKey: SPEJOOQXPCCKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3151455
• LogD (pH = 7.4): 3.3065512
• Log P: 3.315362
• Molar Refractivity: 106.655 cm^3
• Polarizability: 40.5379 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.66
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4