N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase ID: 752158
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(n[nH]c1C)CCC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H18N6O2/c1-11-18-15(20-19-11)5-6-16(23)22(2)10-13-8-14(21-24-13)12-4-3-7-17-9-12/h3-4,7-9H,5-6,10H2,1-2H3,(H,18,19,20)
• InChIKey: NQKBEMWWFJIACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• Synonyms: N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69011766
• LogD (pH = 7.4): 0.6990661
• Log P: 0.70704556
• Molar Refractivity: 89.0329 cm^3
• Polarizability: 34.07768 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.18
• LOG S: -1.88
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6