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

• ChemBase ID: 441699
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C1(C(=O)NCCCn2ncnc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C16H20N4O3/c1-22-14-5-2-4-12-8-13(9-23-15(12)14)16(21)18-6-3-7-20-11-17-10-19-20/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,18,21)
• InChIKey: SQEQCQVTMFOJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5405219
• LogD (pH = 7.4): 0.5407638
• Log P: 0.5407669
• Molar Refractivity: 96.7317 cm^3
• Polarizability: 32.449226 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: 0.2
• LOG S: -2.99
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6