N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 505603
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(C(=O)NCCn2c(ncc2)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCc1nccn1CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-16-18-7-9-20(16)10-8-19-17(21)14-11-13-5-3-4-6-15(13)22-12-14/h3-7,9,14H,2,8,10-12H2,1H3,(H,19,21)
• InChIKey: GCDRNNMCCGSZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83296454
• LogD (pH = 7.4): 1.6310204
• Log P: 1.8259447
• Molar Refractivity: 84.2447 cm^3
• Polarizability: 32.545578 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.6
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5