N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 513027
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C1(C(=O)NCc2n(cnc2)CCOC)Cc2c(OC1)cccc2
• Canonical SMILES: COCCn1cncc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-22-7-6-20-12-18-9-15(20)10-19-17(21)14-8-13-4-2-3-5-16(13)23-11-14/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,19,21)
• InChIKey: BFZXARUCVQZIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3261025
• LogD (pH = 7.4): 0.766664
• Log P: 0.7981219
• Molar Refractivity: 86.6217 cm^3
• Polarizability: 33.246403 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.9
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6