methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase ID: 760228
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c(n1)CCN(CC1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(CC1CCCO1)CCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-20(12-14-8-5-11-21-14)10-9-15-17-16(19-18-15)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,18,19)
• InChIKey: ZSRBONDARXZJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC Traditional name: methyl(oxolan-2-ylmethyl)[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-methyl-2-(5-phenyl-4H-1,2,4-triazol-3-yl)-N-(tetrahydro-2-furanylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.28055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1259139
• LogD (pH = 7.4): 0.64509135
• Log P: 1.4873846
• Molar Refractivity: 95.1544 cm^3
• Polarizability: 32.67821 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -1.62
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6