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

• ChemBase ID: 422072
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H22N6O3/c1-23-8-7-15(10-23)24(2)19(26)18-9-17(28-22-18)11-27-16-5-3-14(4-6-16)25-13-20-12-21-25/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3
• InChIKey: LKPNUTDFBLFXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): -1.4665552
• LogD (pH = 7.4): 0.2781323
• Log P: 0.8745822
• Molar Refractivity: 105.0746 cm^3
• Polarizability: 39.33327 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.14
• LOG S: -2.09
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6