N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 321032
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(c(nnc1)CCNC(=O)C1Cc2c(OC1)cccc2)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O3/c1-23-9-8-21-12-19-20-16(21)6-7-18-17(22)14-10-13-4-2-3-5-15(13)24-11-14/h2-5,12,14H,6-11H2,1H3,(H,18,22)
• InChIKey: SOYRXUKADYBDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22769292
• LogD (pH = 7.4): 0.22784637
• Log P: 0.22784832
• Molar Refractivity: 90.9868 cm^3
• Polarizability: 34.227642 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -1.97
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7