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

• ChemBase ID: 582046
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC1CC1
• InChI: InChI=1S/C20H23N5O3/c1-2-9-24(11-15-3-4-15)20(26)19-10-18(28-23-19)12-27-17-7-5-16(6-8-17)25-14-21-13-22-25/h5-8,10,13-15H,2-4,9,11-12H2,1H3
• InChIKey: XWHCYGYOUJVHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5675457
• LogD (pH = 7.4): 2.5676422
• Log P: 2.5676434
• Molar Refractivity: 105.7035 cm^3
• Polarizability: 39.63922 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.52
• LOG S: -3.99
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7