N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 479688
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2nnn(c2)CC2CCCO2)cccc1OC
• InChI: InChI=1S/C18H24N4O4/c1-24-16-7-3-5-13(17(16)25-2)8-9-19-18(23)15-12-22(21-20-15)11-14-6-4-10-26-14/h3,5,7,12,14H,4,6,8-11H2,1-2H3,(H,19,23)
• InChIKey: DPTABOUUOSGZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5967772
• LogD (pH = 7.4): 1.5967593
• Log P: 1.5967776
• Molar Refractivity: 107.4702 cm^3
• Polarizability: 36.56842 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.88
• LOG S: -4.22
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 6