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

• ChemBase ID: 841658
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: C(#Cc1cc(C(=O)NCC2c3c(CCO2)cccc3)ccc1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H23NO3/c1-22(2,25)12-10-16-6-5-8-18(14-16)21(24)23-15-20-19-9-4-3-7-17(19)11-13-26-20/h3-9,14,20,25H,11,13,15H2,1-2H3,(H,23,24)
• InChIKey: UVNUUPDADRKVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2283611
• LogD (pH = 7.4): 3.2283611
• Log P: 3.2283614
• Molar Refractivity: 100.1738 cm^3
• Polarizability: 38.717228 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.55
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5