1-[2-(2-methoxy-2-phenylacetamido)ethyl]-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 704528
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: c1(nnn(c1)CCNC(=O)C(c1ccccc1)OC)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCCn1nnc(c1)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N5O4/c1-29-17-10-8-16(9-11-17)23-20(27)18-14-26(25-24-18)13-12-22-21(28)19(30-2)15-6-4-3-5-7-15/h3-11,14,19H,12-13H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: YLHDVMFAWNNAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxy-2-phenylacetamido)ethyl]-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-methoxy-2-phenylacetamido)ethyl]-N-(4-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-methoxyphenyl)-1-(2-{[methoxy(phenyl)acetyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.124464
• LogD (pH = 7.4): 2.124438
• Log P: 2.1244645
• Molar Refractivity: 123.148 cm^3
• Polarizability: 42.128727 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.61
• LOG S: -4.03
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7