N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 829078
• Molecular Formular: C21H25N5O4
• Molecular Mass: 411.4543
• Monoisotopic Mass: 411.19065431
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CCC1CCCCO1
• InChI: InChI=1S/C21H25N5O4/c1-25(10-9-17-4-2-3-11-28-17)21(27)20-12-19(30-24-20)13-29-18-7-5-16(6-8-18)26-15-22-14-23-26/h5-8,12,14-15,17H,2-4,9-11,13H2,1H3
• InChIKey: NCOHKKMFJBKLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(oxan-2-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-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): 1.8307554
• LogD (pH = 7.4): 1.830852
• Log P: 1.8308532
• Molar Refractivity: 112.21 cm^3
• Polarizability: 42.19295 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.96
• LOG S: -3.86
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 8