2-(2H-1,3-benzodioxol-5-yloxy)-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 398867
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N(C(=O)COc1cc2c(OCO2)cc1)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)COc1ccc2c(c1)OCO2)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N2O4/c1-3-14(2)21(11-15-5-4-8-20-10-15)19(22)12-23-16-6-7-17-18(9-16)25-13-24-17/h4-10,14H,3,11-13H2,1-2H3
• InChIKey: DEPBLADTTWMLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-(sec-butyl)-N-(pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.513968
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2876444
• LogD (pH = 7.4): 2.3588974
• Log P: 2.359907
• Molar Refractivity: 92.1354 cm^3
• Polarizability: 36.269543 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.5
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7