N-(3-hydroxy-2,2-dimethylpropyl)-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 404043
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(nc2c(o1)cc(C(=O)NCC(CO)(C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: OCC(CNC(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C20H22N2O4/c1-20(2,12-23)11-21-18(24)13-7-8-16-17(10-13)26-19(22-16)14-5-4-6-15(9-14)25-3/h4-10,23H,11-12H2,1-3H3,(H,21,24)
• InChIKey: JLDZTBGXOJARGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2,2-dimethylpropyl)-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-(3-hydroxy-2,2-dimethylpropyl)-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-(3-hydroxy-2,2-dimethylpropyl)-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6028125
• LogD (pH = 7.4): 2.6028135
• Log P: 2.6028137
• Molar Refractivity: 108.18 cm^3
• Polarizability: 39.28186 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.36
• LOG S: -4.49
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5