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

• ChemBase ID: 843808
• Molecular Formular: C21H26N6O3
• Molecular Mass: 410.46954
• Monoisotopic Mass: 410.20663872
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C21H26N6O3/c1-25-10-4-3-5-17(25)12-26(2)21(28)20-11-19(30-24-20)13-29-18-8-6-16(7-9-18)27-15-22-14-23-27/h6-9,11,14-15,17H,3-5,10,12-13H2,1-2H3
• InChIKey: AXIUQBMGLJSAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-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): -0.6901226
• LogD (pH = 7.4): 1.0798066
• Log P: 1.8365135
• Molar Refractivity: 114.3202 cm^3
• Polarizability: 43.00454 Å^3
• Polar Surface Area: 89.52 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: 2.32
• LOG S: -2.45
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7