N-[3-(cyclohexyloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 604497
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c2cc(C(=O)NCCCOC3CCCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCOC1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(19-10-5-11-24-17-8-2-1-3-9-17)15-6-4-7-16(12-15)22-13-20-21-14-22/h4,6-7,12-14,17H,1-3,5,8-11H2,(H,19,23)
• InChIKey: NXIBGFFZNRMUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6623938
• LogD (pH = 7.4): 1.662528
• Log P: 1.6625298
• Molar Refractivity: 105.1208 cm^3
• Polarizability: 35.902916 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.52
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7