2-(2H-1,3-benzodioxol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 433091
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1ccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c26-21(13-18-2-3-19-20(12-18)28-16-27-19)25(14-17-4-6-22-7-5-17)10-1-9-24-11-8-23-15-24/h2-8,11-12,15H,1,9-10,13-14,16H2
• InChIKey: JONJBWSJZVFWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7058846
• LogD (pH = 7.4): 1.2780396
• Log P: 1.3483244
• Molar Refractivity: 104.0097 cm^3
• Polarizability: 40.154354 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -1.63
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8