N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 443149
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H20N2O4/c1-10-13(9-20)15(19-23-10)16(21)18-8-11-4-5-14-12(6-11)7-17(2,3)22-14/h4-6,20H,7-9H2,1-3H3,(H,18,21)
• InChIKey: OXUUYUAWKYIAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5340115
• LogD (pH = 7.4): 1.5340064
• Log P: 1.5340115
• Molar Refractivity: 86.5111 cm^3
• Polarizability: 32.089287 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.4
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4