N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 517152
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(n(cnc1)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cncn1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H15N3O3/c1-17-9-15-7-11(17)14(18)16-6-10-8-19-12-4-2-3-5-13(12)20-10/h2-5,7,9-10H,6,8H2,1H3,(H,16,18)
• InChIKey: JCDLNSGQUDXWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methylimidazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33305332
• LogD (pH = 7.4): 0.44555828
• Log P: 0.4473898
• Molar Refractivity: 72.4787 cm^3
• Polarizability: 27.52837 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -3.62
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3