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

• ChemBase ID: 691861
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O4/c1-21(2)11-15-9-14(3-4-19(15)27-21)12-22-20(26)18-10-17(28-23-18)13-24-7-5-16(25)6-8-24/h3-4,9-10,16,25H,5-8,11-13H2,1-2H3,(H,22,26)
• InChIKey: LILYGVZUAUTGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.21146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.103060275
• LogD (pH = 7.4): 1.169131
• Log P: 1.2812574
• Molar Refractivity: 106.69 cm^3
• Polarizability: 40.312973 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -2.39
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5