N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 339777
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C(#Cc1cc(C(=O)NCc2cc3c(OCCCO3)cc2)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H23NO4/c1-22(2,25)10-9-16-5-3-6-18(13-16)21(24)23-15-17-7-8-19-20(14-17)27-12-4-11-26-19/h3,5-8,13-14,25H,4,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: YLYNYWWZDSEPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7487733
• LogD (pH = 7.4): 2.7487733
• Log P: 2.7487736
• Molar Refractivity: 101.9733 cm^3
• Polarizability: 39.46121 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.94
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5