N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 422245
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c12c(non1)ccc(c2)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H21N3O3/c1-19(2,24)10-9-13-3-6-15(7-4-13)18(23)20-12-14-5-8-16-17(11-14)22-25-21-16/h3-8,11,24H,9-10,12H2,1-2H3,(H,20,23)
• InChIKey: DDOUHNWUIHLHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7850897
• LogD (pH = 7.4): 2.7850897
• Log P: 2.7850897
• Molar Refractivity: 95.9514 cm^3
• Polarizability: 36.98196 Å^3
• Polar Surface Area: 88.25 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: 2.78
• LOG S: -4.05
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6