N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 673838
• Molecular Formular: C22H22N6O3S
• Molecular Mass: 450.51348
• Monoisotopic Mass: 450.14740959
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H22N6O3S/c1-27(11-21-25-18-4-2-3-5-20(18)32-21)22(29)19-10-17(31-26-19)12-30-16-8-6-15(7-9-16)28-14-23-13-24-28/h6-10,13-14H,2-5,11-12H2,1H3
• InChIKey: IIGRLVXJOXZJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8222737
• LogD (pH = 7.4): 2.8227713
• Log P: 2.8227777
• Molar Refractivity: 120.6334 cm^3
• Polarizability: 45.048016 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.6
• LOG S: -4.66
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 7