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

• ChemBase ID: 693113
• Molecular Formular: C23H21N5O4
• Molecular Mass: 431.44394
• Monoisotopic Mass: 431.15935418
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H21N5O4/c1-27(12-19-10-16-4-2-3-5-22(16)31-19)23(29)21-11-20(32-26-21)13-30-18-8-6-17(7-9-18)28-15-24-14-25-28/h2-9,11,14-15,19H,10,12-13H2,1H3
• InChIKey: GVMDZVXZWOYMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-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): 2.651343
• LogD (pH = 7.4): 2.6514397
• Log P: 2.651441
• Molar Refractivity: 118.0209 cm^3
• Polarizability: 44.38601 Å^3
• Polar Surface Area: 95.51 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: 2.77
• LOG S: -4.58
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 7