N-(1,3-benzoxazol-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 406590
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n1c(oc2c1cccc2)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-20(2,24)11-10-14-6-5-7-15(12-14)19(23)21-13-18-22-16-8-3-4-9-17(16)25-18/h3-9,12,24H,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: XYMLTDGVZWPUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8548527
• LogD (pH = 7.4): 2.8548532
• Log P: 2.8548532
• Molar Refractivity: 95.8667 cm^3
• Polarizability: 37.84087 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -4.19
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6