N-(2,2-dimethyloxan-4-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 631781
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H28N2O4/c1-22(2)13-17(9-10-27-22)23-21(25)20-12-19(28-24-20)14-26-18-8-7-15-5-3-4-6-16(15)11-18/h7-8,11-12,17H,3-6,9-10,13-14H2,1-2H3,(H,23,25)
• InChIKey: OVMONBGXHNMUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.299567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3953528
• LogD (pH = 7.4): 3.395348
• Log P: 3.3953528
• Molar Refractivity: 107.0711 cm^3
• Polarizability: 40.6182 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -6.01
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5