N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 453437
• Molecular Formular: C18H15ClN6O2
• Molecular Mass: 382.8037
• Monoisotopic Mass: 382.09450143
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H15ClN6O2/c1-24(9-12-6-7-15-16(8-12)22-27-21-15)18(26)17-11-25(23-20-17)10-13-4-2-3-5-14(13)19/h2-8,11H,9-10H2,1H3
• InChIKey: XYUMPWNWHUXTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1070862
• LogD (pH = 7.4): 3.1070864
• Log P: 3.1070864
• Molar Refractivity: 111.925 cm^3
• Polarizability: 38.28044 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.68
• LOG S: -2.91
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5