N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 315967
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NC1CC(OCC1)(C)C)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-18(2)11-13(6-9-23-18)19-17(21)12-4-5-14-15(10-12)24-16(20-14)7-8-22-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: WCKXZGXFDPGPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2384725
• LogD (pH = 7.4): 1.2384754
• Log P: 1.2384754
• Molar Refractivity: 89.8242 cm^3
• Polarizability: 35.658405 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: 0.9
• LOG S: -4.05
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4