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

• ChemBase ID: 662977
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2(OCCCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCCCO1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H26N2O3/c1-15-8-6-9-16(2)18(15)26-19-17(10-7-12-22-19)14-23-20(24)21(3)11-4-5-13-25-21/h6-10,12H,4-5,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: AWKXSHZRLCYEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyloxane-2-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyloxane-2-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methyltetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.142678
• LogD (pH = 7.4): 4.1427417
• Log P: 4.1427426
• Molar Refractivity: 101.509 cm^3
• Polarizability: 39.190647 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.07
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5