N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 865710
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc2c(OCO2)cc1)c1ncc[nH]1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccc2c(c1)OCO2)c1ncc[nH]1
• InChI: InChI=1S/C18H16N4O3/c23-18(17-20-6-7-21-17)22(11-14-2-1-5-19-9-14)10-13-3-4-15-16(8-13)25-12-24-15/h1-9H,10-12H2,(H,20,21)
• InChIKey: VMWYMQZWZNJYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3103057
• LogD (pH = 7.4): 1.382156
• Log P: 1.3848203
• Molar Refractivity: 90.197 cm^3
• Polarizability: 34.440628 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -1.11
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5