N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 361408
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)c1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)OCO2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-2-22(10-9-18-20-14-5-3-4-6-15(14)21-18)19(23)13-7-8-16-17(11-13)25-12-24-16/h3-8,11H,2,9-10,12H2,1H3,(H,20,21)
• InChIKey: BRZHDYPSXCUUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.97
• LOG S: -3.34
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 92.9948 cm^3
• Polarizability: 36.89526 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.805579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3455641
• LogD (pH = 7.4): 2.568346
• Log P: 2.57219