N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 690063
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(22-27-13)19(24)21-11-14-3-2-7-23(12-14)20(25)16-4-5-18-15(10-16)6-8-26-18/h4-5,9-10,14H,2-3,6-8,11-12H2,1H3,(H,21,24)
• InChIKey: FZRUACVCGWXNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]methyl}-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4897685
• LogD (pH = 7.4): 1.4897653
• Log P: 1.4897689
• Molar Refractivity: 101.1376 cm^3
• Polarizability: 37.280212 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.46
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4