N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 527575
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C(#Cc1cc(C(=O)NCCC2Oc3c(OC2)cccc3)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H23NO4/c1-22(2,25)12-10-16-6-5-7-17(14-16)21(24)23-13-11-18-15-26-19-8-3-4-9-20(19)27-18/h3-9,14,18,25H,11,13,15H2,1-2H3,(H,23,24)
• InChIKey: OAPKWDVHGIMOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8857882
• LogD (pH = 7.4): 2.885788
• Log P: 2.8857882
• Molar Refractivity: 101.1199 cm^3
• Polarizability: 39.465736 Å^3
• Polar Surface Area: 67.79 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: 2.63
• LOG S: -4.11
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6