N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase ID: 864245
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO4/c1-21(2,24)10-9-15-5-4-6-17(11-15)20(23)22(3)13-16-7-8-18-19(12-16)26-14-25-18/h4-8,11-12,24H,13-14H2,1-3H3
• InChIKey: GLIKRNIPNZSCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0225906
• LogD (pH = 7.4): 3.0225906
• Log P: 3.0225906
• Molar Refractivity: 96.8141 cm^3
• Polarizability: 37.618378 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.37
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5