3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 670227
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(c[nH]c1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1nc[nH]c1
• InChI: InChI=1S/C21H21N3O3/c25-21(23-9-8-17-12-22-13-24-17)11-18(15-4-2-1-3-5-15)16-6-7-19-20(10-16)27-14-26-19/h1-7,10,12-13,18H,8-9,11,14H2,(H,22,24)(H,23,25)
• InChIKey: IWLYEPIQQPYKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6517404
• LogD (pH = 7.4): 2.3888135
• Log P: 2.4408405
• Molar Refractivity: 100.8406 cm^3
• Polarizability: 39.205807 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -4.3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7