N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 837555
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16-18-6-7-20(16)12(3)17(21)19-9-13-4-5-14-15(8-13)23-10-22-14/h4-8,11-12H,9-10H2,1-3H3,(H,19,21)
• InChIKey: YTWQPKSKESYMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.305526
• LogD (pH = 7.4): 2.1236012
• Log P: 2.2562263
• Molar Refractivity: 85.2285 cm^3
• Polarizability: 33.230793 Å^3
• Polar Surface Area: 65.38 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: 1.85
• LOG S: -3.08
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5