N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 731690
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-6-4-7-14(2)17(13)22-18-15(8-5-10-19-18)12-20-16(21)9-11-23-3/h4-8,10H,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: HXMLMZGQAQOJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8798544
• LogD (pH = 7.4): 3.8799183
• Log P: 3.8799193
• Molar Refractivity: 95.5362 cm^3
• Polarizability: 36.763542 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.61
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6