2-[1-cyclohexyl-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 701723
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1nc(nn1C1CCCCC1)CC(=O)N
• InChI: InChI=1S/C20H26N4O3/c1-26-16-7-8-17-13(10-16)9-14(12-27-17)20-22-19(11-18(21)25)23-24(20)15-5-3-2-4-6-15/h7-8,10,14-15H,2-6,9,11-12H2,1H3,(H2,21,25)
• InChIKey: COBZYZGJZBUTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-cyclohexyl-5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-cyclohexyl-5-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7587407
• LogD (pH = 7.4): 2.758836
• Log P: 2.7588372
• Molar Refractivity: 112.7183 cm^3
• Polarizability: 38.835785 Å^3
• Polar Surface Area: 92.26 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: 2.34
• LOG S: -3.9
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5