N-[(3-methoxy-2-propoxyphenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 355831
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c2cc(C(=O)NCc3c(c(OC)ccc3)OCCC)ccc2)cnnc1
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N4O3/c1-3-10-27-19-16(7-5-9-18(19)26-2)12-21-20(25)15-6-4-8-17(11-15)24-13-22-23-14-24/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,21,25)
• InChIKey: HISIHTXRRRCBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxy-2-propoxyphenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(3-methoxy-2-propoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(3-methoxy-2-propoxybenzyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1386
• LogD (pH = 7.4): 2.1387343
• Log P: 2.138736
• Molar Refractivity: 115.0093 cm^3
• Polarizability: 39.518322 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8