2-(naphthalen-2-yloxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase ID: 338805
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1cnn(c1)CCCNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCCCn1cncn1
• InChI: InChI=1S/C18H20N4O2/c1-14(18(23)20-9-4-10-22-13-19-12-21-22)24-17-8-7-15-5-2-3-6-16(15)11-17/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,20,23)
• InChIKey: MPOZMZLZHVGVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 2-(naphthalen-2-yloxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
• Synonyms: 2-(2-naphthyloxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8713083
• LogD (pH = 7.4): 1.8715502
• Log P: 1.8715533
• Molar Refractivity: 103.3007 cm^3
• Polarizability: 36.28284 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: 2.05
• LOG S: -3.32
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7