7-methoxy-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 718979
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C1(C(=O)NCCCn2cnnc2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H20N4O3/c1-22-14-4-3-12-7-13(9-23-15(12)8-14)16(21)17-5-2-6-20-10-18-19-11-20/h3-4,8,10-11,13H,2,5-7,9H2,1H3,(H,17,21)
• InChIKey: HAHWSFADQDXKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[3-(1,2,4-triazol-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[3-(4H-1,2,4-triazol-4-yl)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05609656
• LogD (pH = 7.4): -0.055822626
• Log P: -0.055819124
• Molar Refractivity: 86.7219 cm^3
• Polarizability: 32.456303 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -2.96
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6