N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 857332
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(nnnc1C)CC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H20N6O2/c1-12-6-4-7-13(2)17(12)26-18-15(8-5-9-19-18)10-20-16(25)11-24-14(3)21-22-23-24/h4-9H,10-11H2,1-3H3,(H,20,25)
• InChIKey: FEHCJRAUWFCPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.62
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 0.99

JChem

• Molar Refractivity: 109.8712 cm^3
• Polarizability: 36.46524 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.517966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9988161
• LogD (pH = 7.4): 1.9988805
• Log P: 1.9988813