1-{2-[2-(2H-1,3-benzodioxol-5-yl)acetamido]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 328860
• Molecular Formular: C21H21N5O5
• Molecular Mass: 423.42194
• Monoisotopic Mass: 423.1542688
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc2c(OCO2)cc1)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1nnn(c1)CCNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O5/c1-29-17-5-3-2-4-15(17)23-21(28)16-12-26(25-24-16)9-8-22-20(27)11-14-6-7-18-19(10-14)31-13-30-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,22,27)(H,23,28)
• InChIKey: PKTFYTRRDCQNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2H-1,3-benzodioxol-5-yl)acetamido]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(2H-1,3-benzodioxol-5-yl)acetamido]ethyl}-N-(2-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(1,3-benzodioxol-5-ylacetyl)amino]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.10834 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.260883
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8197291
• LogD (pH = 7.4): 1.8196732
• Log P: 1.8197299
• Molar Refractivity: 122.8255 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 2
• Log P: 1.29
• LOG S: -3.85