3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 557977
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-5-9-24-15-8-7-14(10-16(15)23-6-2)18(22)21(4)12-17-19-11-13(3)20-17/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,19,20)
• InChIKey: UDLDQRZSMCPICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: 3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• Synonyms: 4-(allyloxy)-3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2261868
• LogD (pH = 7.4): 1.8352885
• Log P: 1.8544933
• Molar Refractivity: 93.2534 cm^3
• Polarizability: 35.339893 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.39
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8