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

• ChemBase ID: 630731
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-2-7-20-11-18-19-15(20)9-17-16(21)13-8-12-5-3-4-6-14(12)22-10-13/h3-6,11,13H,2,7-10H2,1H3,(H,17,21)
• InChIKey: JBLQVPDUZWXKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9170229
• LogD (pH = 7.4): 0.91713923
• Log P: 0.91714144
• Molar Refractivity: 84.5165 cm^3
• Polarizability: 31.67507 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.51
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5