2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 449100
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2cocc2)CCOC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1COCCN1Cc1cocc1
• InChI: InChI=1S/C17H25N5O3/c1-2-4-22-13-19-20-16(22)9-18-17(23)8-15-12-25-7-5-21(15)10-14-3-6-24-11-14/h3,6,11,13,15H,2,4-5,7-10,12H2,1H3,(H,18,23)
• InChIKey: QKOOITICBBXBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-[4-(3-furylmethyl)-3-morpholinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2712435
• LogD (pH = 7.4): -0.21269126
• Log P: -0.15039147
• Molar Refractivity: 94.6416 cm^3
• Polarizability: 35.642963 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -2.78
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8